3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

C75H81FN9O5+ — CID 123681692

IUPAC3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCC(=O)/C(C)=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C.CC(=O)/C(C)=C/c1ccc2[nH]c(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)[n+](C)c2c1
InChIInChI=1S/C38H40FN5O2.C37H40N4O3/c1-22(24(3)45)17-27-20-33-31(18-23(27)2)41-37(44(33)5)38(15-8-16-38)42-36(46)26-11-13-29-32(19-26)43(4)35(30-14-12-28(39)21-40-30)34(29)25-9-6-7-10-25;1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-14,17-21,25H,6-10,15-16H2,1-5H3,(H,42,46);11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/p+1/b22-17+;23-19+
InChIKeyFGNLDLBKXYUHEL-HBZCGQIYSA-O
MW1207.53 g/mol
LogP15.63
Rot. Bonds14

About 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide

3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (PubChem CID 123681692) has the molecular formula C75H81FN9O5+ and a molecular weight of 1207.53 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
PubChem CID123681692
Molecular FormulaC75H81FN9O5+
Molecular Weight1207.53 g/mol
Exact Mass1206.63
IUPAC Name3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
SMILESCC(=O)/C(C)=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C.CC(=O)/C(C)=C/c1ccc2[nH]c(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)[n+](C)c2c1
InChIInChI=1S/C38H40FN5O2.C37H40N4O3/c1-22(24(3)45)17-27-20-33-31(18-23(27)2)41-37(44(33)5)38(15-8-16-38)42-36(46)26-11-13-29-32(19-26)43(4)35(30-14-12-28(39)21-40-30)34(29)25-9-6-7-10-25;1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-14,17-21,25H,6-10,15-16H2,1-5H3,(H,42,46);11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/p+1/b22-17+;23-19+
InChIKeyFGNLDLBKXYUHEL-HBZCGQIYSA-O
XLogP15.63
TPSA165.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001207.53
LogP ≤ 515.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339877
3-cyclopentyl-N-[1-[6-[5-[(dimethylamino)methyl]furan-2-yl]-1-methylbenzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
CID 58111243
(2S)-2-amino-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 68274171
3-cyclopentyl-N-[1-[6-ethoxy-1-methyl-5-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide
CID 88976469
3-cyclopentyl-N-[1-[1-(2-fluoroethyl)-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(furan-3-yl)-1-methylindole-6-carboxamide
CID 88976490
3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 88976495
3-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methyl-N-[1-[1-methyl-6-[(E)-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]indole-6-carboxamide
CID 88976498
methyl N-[(2S)-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89638930
(E)-3-[2-[1-[[3-(4,4-difluorocyclohexyl)-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 89689012
(E)-3-[2-[1-[[3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 89689039
(E)-3-[2-[1-[[3-(6-fluorohexan-3-yl)-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]prop-2-enoic acid
CID 89689111
(E)-3-[2-[1-[[3-(3,3-difluorocyclopentyl)-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutyl]-3-methylbenzimidazol-5-yl]-2-methylprop-2-enoic acid
CID 89689112

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The IUPAC name of 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide (CID 123681692) is 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide.
What is the SMILES notation for 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The canonical SMILES for 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is CC(=O)/C(C)=C/c1cc2c(cc1C)nc(C1(NC(=O)c3ccc4c(C5CCCC5)c(-c5ccc(F)cn5)n(C)c4c3)CCC1)n2C.CC(=O)/C(C)=C/c1ccc2[nH]c(C3(NC(=O)c4ccc5c(C6CCCCC6)c(-c6ccoc6)n(C)c5c4)CCC3)[n+](C)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
The InChIKey is FGNLDLBKXYUHEL-HBZCGQIYSA-O. The full InChI is InChI=1S/C38H40FN5O2.C37H40N4O3/c1-22(24(3)45)17-27-20-33-31(18-23(27)2)41-37(44(33)5)38(15-8-16-38)42-36(46)26-11-13-29-32(19-26)43(4)35(30-14-12-28(39)21-40-30)34(29)25-9-6-7-10-25;1-23(24(2)42)19-25-11-14-30-32(20-25)41(4)36(38-30)37(16-8-17-37)39-35(43)27-12-13-29-31(21-27)40(3)34(28-15-18-44-22-28)33(29)26-9-6-5-7-10-26/h11-14,17-21,25H,6-10,15-16H2,1-5H3,(H,42,46);11-15,18-22,26H,5-10,16-17H2,1-4H3,(H,39,43)/p+1/b22-17+;23-19+.
What are the key properties of 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide?
3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide has a molecular weight of 1207.53 g/mol, XLogP of 15.63, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-3-yl)-1-methyl-N-[1-[3-methyl-5-[(E)-2-methyl-3-oxobut-1-enyl]-1H-benzimidazol-3-ium-2-yl]cyclobutyl]indole-6-carboxamide;3-cyclopentyl-N-[1-[1,5-dimethyl-6-[(E)-2-methyl-3-oxobut-1-enyl]benzimidazol-2-yl]cyclobutyl]-2-(5-fluoro-2-pyridinyl)-1-methylindole-6-carboxamide is sourced from PubChem (CID 123681692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).