N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide

C283H275F8IN20O25S6 — CID 158412421

IUPACN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide
SMILESC.C.C.C.C.C.C.CN(C)C(=O)c1cccc(-c2ccc(CNC(=O)c3ccc(CN4C(=O)C(c5ccc(F)cc5F)=C(c5ccc(F)cc5F)C4=O)cc3)cc2)c1.Cc1[nH+]oc(C)c1-c1ccc(CNC(=O)c2ccc(CN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)cc1.Cc1ccc(C(=O)NCc2ccc(CN(CCSc3ccccc3)Cc3ccc4c(c3)OCO4)cc2)cc1.Cn1cc(C(=O)C2CCCCC2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1cccc(CCCc2ccccc2)c1.[I-]
InChIInChI=1S/C48H42N4O3S.C41H43N3O4S.C40H29F4N3O4.C40H40N2O3S.C39H35N3O4S2.C36H25F4N3O4.C32H32N2O3S.7CH4.HI/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45;1-43-27-36(40(45)32-8-4-2-5-9-32)35-23-33(17-18-37(35)43)41(46)42-24-29-12-14-30(15-13-29)25-44(20-21-49-34-10-6-3-7-11-34)26-31-16-19-38-39(22-31)48-28-47-38;1-46(2)38(49)28-5-3-4-27(18-28)25-10-6-23(7-11-25)21-45-37(48)26-12-8-24(9-13-26)22-47-39(50)35(31-16-14-29(41)19-33(31)43)36(40(47)51)32-17-15-30(42)20-34(32)44;43-40(36-14-8-13-32(25-36)12-7-11-31-9-3-1-4-10-31)41-27-33-17-19-34(20-18-33)28-42(23-24-46-37-15-5-2-6-16-37)29-35-21-22-38-39(26-35)45-30-44-38;1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35;1-19-31(20(2)47-42-19)23-7-3-21(4-8-23)17-41-34(44)24-9-5-22(6-10-24)18-43-35(45)32(27-13-11-25(37)15-29(27)39)33(36(43)46)28-14-12-26(38)16-30(28)40;1-24-7-14-28(15-8-24)32(35)33-20-25-9-11-26(12-10-25)21-34(17-18-38-29-5-3-2-4-6-29)22-27-13-16-30-31(19-27)37-23-36-30;;;;;;;;/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53);3,6-7,10-19,22-23,27,32H,2,4-5,8-9,20-21,24-26,28H2,1H3,(H,42,46);3-20H,21-22H2,1-2H3,(H,45,48);1-6,8-10,13-22,25-26H,7,11-12,23-24,27-30H2,(H,41,43);2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44);3-16H,17-18H2,1-2H3,(H,41,44);2-16,19H,17-18,20-23H2,1H3,(H,33,35);7*1H4;1H
InChIKeyYWDWTHMJDSDBDA-UHFFFAOYSA-N
MW4827.72 g/mol
LogP56.19
Rot. Bonds83

About N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide

N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide (PubChem CID 158412421) has the molecular formula C283H275F8IN20O25S6 and a molecular weight of 4827.72 g/mol. Its IUPAC name is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide.

Molecular Properties

Compound NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide
PubChem CID158412421
Molecular FormulaC283H275F8IN20O25S6
Molecular Weight4827.72 g/mol
Exact Mass4823.81
IUPAC NameN-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide
SMILESC.C.C.C.C.C.C.CN(C)C(=O)c1cccc(-c2ccc(CNC(=O)c3ccc(CN4C(=O)C(c5ccc(F)cc5F)=C(c5ccc(F)cc5F)C4=O)cc3)cc2)c1.Cc1[nH+]oc(C)c1-c1ccc(CNC(=O)c2ccc(CN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)cc1.Cc1ccc(C(=O)NCc2ccc(CN(CCSc3ccccc3)Cc3ccc4c(c3)OCO4)cc2)cc1.Cn1cc(C(=O)C2CCCCC2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1cccc(CCCc2ccccc2)c1.[I-]
InChIInChI=1S/C48H42N4O3S.C41H43N3O4S.C40H29F4N3O4.C40H40N2O3S.C39H35N3O4S2.C36H25F4N3O4.C32H32N2O3S.7CH4.HI/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45;1-43-27-36(40(45)32-8-4-2-5-9-32)35-23-33(17-18-37(35)43)41(46)42-24-29-12-14-30(15-13-29)25-44(20-21-49-34-10-6-3-7-11-34)26-31-16-19-38-39(22-31)48-28-47-38;1-46(2)38(49)28-5-3-4-27(18-28)25-10-6-23(7-11-25)21-45-37(48)26-12-8-24(9-13-26)22-47-39(50)35(31-16-14-29(41)19-33(31)43)36(40(47)51)32-17-15-30(42)20-34(32)44;43-40(36-14-8-13-32(25-36)12-7-11-31-9-3-1-4-10-31)41-27-33-17-19-34(20-18-33)28-42(23-24-46-37-15-5-2-6-16-37)29-35-21-22-38-39(26-35)45-30-44-38;1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35;1-19-31(20(2)47-42-19)23-7-3-21(4-8-23)17-41-34(44)24-9-5-22(6-10-24)18-43-35(45)32(27-13-11-25(37)15-29(27)39)33(36(43)46)28-14-12-26(38)16-30(28)40;1-24-7-14-28(15-8-24)32(35)33-20-25-9-11-26(12-10-25)21-34(17-18-38-29-5-3-2-4-6-29)22-27-13-16-30-31(19-27)37-23-36-30;;;;;;;;/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53);3,6-7,10-19,22-23,27,32H,2,4-5,8-9,20-21,24-26,28H2,1H3,(H,42,46);3-20H,21-22H2,1-2H3,(H,45,48);1-6,8-10,13-22,25-26H,7,11-12,23-24,27-30H2,(H,41,43);2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44);3-16H,17-18H2,1-2H3,(H,41,44);2-16,19H,17-18,20-23H2,1H3,(H,33,35);7*1H4;1H
InChIKeyYWDWTHMJDSDBDA-UHFFFAOYSA-N
XLogP56.19
TPSA510.13 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds83
Heavy Atoms343
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004827.72
LogP ≤ 556.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Analyze N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide with MolForge

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Related Compounds

CID 157949458
CID 157949458
4-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene
CID 159644134
N-[4-(1,3-benzodioxol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-[2-(difluoromethoxy)phenyl]-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(1H-indol-4-yl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[4-(3-methoxy-2-methylphenyl)-3-oxo-1-phenylbutan-2-yl]thiophene-2-carboxamide;N-[3-oxo-1-phenyl-4-(2-pyrrolidin-1-ylphenyl)butan-2-yl]thiophene-2-carboxamide
CID 160677728
N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
CID 157949460
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide
CID 158412425
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide
CID 158412427
1-(2-aminophenyl)-4-phenylbutan-1-one;1-(2-amino-5-phenylphenyl)-4-phenylbutan-1-one;4-(1H-indol-3-yl)-1-(5-thiophen-2-yl-3-pyridinyl)butan-1-one;4-methoxy-3-methyl-N-(1-phenylethyl)benzamide;4-(6-phenyl-1-benzothiophen-3-yl)-1-pyridin-3-ylbutan-1-one;N-(2-phenylethyl)benzamide;N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide;N-(2-phenylethyl)pyridine-3-carboxamide
CID 158953090
CID 159945687
CID 159945687

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide?
The IUPAC name of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide (CID 158412421) is N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide.
What is the SMILES notation for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide?
The canonical SMILES for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide is C.C.C.C.C.C.C.CN(C)C(=O)c1cccc(-c2ccc(CNC(=O)c3ccc(CN4C(=O)C(c5ccc(F)cc5F)=C(c5ccc(F)cc5F)C4=O)cc3)cc2)c1.Cc1[nH+]oc(C)c1-c1ccc(CNC(=O)c2ccc(CN3C(=O)C(c4ccc(F)cc4F)=C(c4ccc(F)cc4F)C3=O)cc2)cc1.Cc1ccc(C(=O)NCc2ccc(CN(CCSc3ccccc3)Cc3ccc4c(c3)OCO4)cc2)cc1.Cn1cc(C(=O)C2CCCCC2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.Cn1cc(C(=O)c2cccs2)c2cc(C(=O)NCc3ccc(CN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)cc3)ccc21.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.O=C(NCc1ccc(CN(CCSc2ccccc2)Cc2ccc3c(c2)OCO3)cc1)c1cccc(CCCc2ccccc2)c1.[I-].
What is the InChIKey of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide?
The InChIKey is YWDWTHMJDSDBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N4O3S.C41H43N3O4S.C40H29F4N3O4.C40H40N2O3S.C39H35N3O4S2.C36H25F4N3O4.C32H32N2O3S.7CH4.HI/c53-48(37-21-19-36(20-22-37)47(41-28-49-43-12-6-4-10-39(41)43)42-29-50-44-13-7-5-11-40(42)44)51-27-33-14-16-34(17-15-33)30-52(24-25-56-38-8-2-1-3-9-38)31-35-18-23-45-46(26-35)55-32-54-45;1-43-27-36(40(45)32-8-4-2-5-9-32)35-23-33(17-18-37(35)43)41(46)42-24-29-12-14-30(15-13-29)25-44(20-21-49-34-10-6-3-7-11-34)26-31-16-19-38-39(22-31)48-28-47-38;1-46(2)38(49)28-5-3-4-27(18-28)25-10-6-23(7-11-25)21-45-37(48)26-12-8-24(9-13-26)22-47-39(50)35(31-16-14-29(41)19-33(31)43)36(40(47)51)32-17-15-30(42)20-34(32)44;43-40(36-14-8-13-32(25-36)12-7-11-31-9-3-1-4-10-31)41-27-33-17-19-34(20-18-33)28-42(23-24-46-37-15-5-2-6-16-37)29-35-21-22-38-39(26-35)45-30-44-38;1-41-25-33(38(43)37-8-5-18-48-37)32-21-30(14-15-34(32)41)39(44)40-22-27-9-11-28(12-10-27)23-42(17-19-47-31-6-3-2-4-7-31)24-29-13-16-35-36(20-29)46-26-45-35;1-19-31(20(2)47-42-19)23-7-3-21(4-8-23)17-41-34(44)24-9-5-22(6-10-24)18-43-35(45)32(27-13-11-25(37)15-29(27)39)33(36(43)46)28-14-12-26(38)16-30(28)40;1-24-7-14-28(15-8-24)32(35)33-20-25-9-11-26(12-10-25)21-34(17-18-38-29-5-3-2-4-6-29)22-27-13-16-30-31(19-27)37-23-36-30;;;;;;;;/h1-23,26,28-29,47,49-50H,24-25,27,30-32H2,(H,51,53);3,6-7,10-19,22-23,27,32H,2,4-5,8-9,20-21,24-26,28H2,1H3,(H,42,46);3-20H,21-22H2,1-2H3,(H,45,48);1-6,8-10,13-22,25-26H,7,11-12,23-24,27-30H2,(H,41,43);2-16,18,20-21,25H,17,19,22-24,26H2,1H3,(H,40,44);3-16H,17-18H2,1-2H3,(H,41,44);2-16,19H,17-18,20-23H2,1H3,(H,33,35);7*1H4;1H.
What are the key properties of N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide?
N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide has a molecular weight of 4827.72 g/mol, XLogP of 56.19, 83 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-[bis(1H-indol-3-yl)methyl]benzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(cyclohexanecarbonyl)-1-methylindole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-4-methylbenzamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-1-methyl-3-(thiophene-2-carbonyl)indole-5-carboxamide;N-[[4-[[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]methyl]phenyl]methyl]-3-(3-phenylpropyl)benzamide;3-[4-[[[4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]benzoyl]amino]methyl]phenyl]-N,N-dimethylbenzamide;4-[[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]methyl]-N-[[4-(3,5-dimethyl-1,2-oxazol-2-ium-4-yl)phenyl]methyl]benzamide;methane;iodide is sourced from PubChem (CID 158412421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).