N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline

C188H203Cl2F2N19O6 — CID 158413850

IUPACN-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline
SMILESC#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#Cc1ccc(NCC#Cc2cc3cc(CCC)ccc3n2CC)cc1.CCCc1ccc2c(c1)cc(C#CCNC(=O)Nc1ccc(C(C)(F)F)cc1)n2CC.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(Cl)c(C)c1)n2CC.CCn1c(C#CCNC(=O)c2ccc(C(C)(C)C)cc2)cc2cc(CNC)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCOCC4)ccc3n2CCCl)cc1.[C-]#[N+]c1ccc(C(=O)N(C)Cc2ccc3c(c2)cc(C#CCNC(=O)c2ccccc2)n3CC)cc1
InChIInChI=1S/C32H39N3.C30H26N4O2.C27H31ClN2O.C26H31N3O.C25H27F2N3O.C24H25ClN2O.C24H24N2/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-4-34-27(11-8-18-32-29(35)23-9-6-5-7-10-23)20-25-19-22(12-17-28(25)34)21-33(3)30(36)24-13-15-26(31-2)16-14-24;1-21-4-9-25(10-5-21)29-15-2-3-26-20-24-19-23(7-6-22-12-17-31-18-13-22)8-11-27(24)30(26)16-14-28;1-6-29-23(17-21-16-19(18-27-5)9-14-24(21)29)8-7-15-28-25(30)20-10-12-22(13-11-20)26(2,3)4;1-4-7-18-9-14-23-19(16-18)17-22(30(23)5-2)8-6-15-28-24(31)29-21-12-10-20(11-13-21)25(3,26)27;1-4-7-18-9-12-23-20(15-18)16-21(27(23)5-2)8-6-13-26-24(28)19-10-11-22(25)17(3)14-19;1-4-8-20-12-15-24-21(17-20)18-23(26(24)6-3)9-7-16-25-22-13-10-19(5-2)11-14-22/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;5-7,9-10,12-17,19-20H,4,18,21H2,1,3H3,(H,32,35);4-5,8-11,19-20,22,29H,6-7,12-18H2,1H3;9-14,16-17,27H,6,15,18H2,1-5H3,(H,28,30);9-14,16-17H,4-5,7,15H2,1-3H3,(H2,28,29,31);9-12,14-16H,4-5,7,13H2,1-3H3,(H,26,28);2,10-15,17-18,25H,4,6,8,16H2,1,3H3
InChIKeyGZQGWTNHWROISK-UHFFFAOYSA-N
MW2933.72 g/mol
LogP38.36
Rot. Bonds41

About N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline

N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline (PubChem CID 158413850) has the molecular formula C188H203Cl2F2N19O6 and a molecular weight of 2933.72 g/mol. Its IUPAC name is N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline.

Molecular Properties

Compound NameN-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline
PubChem CID158413850
Molecular FormulaC188H203Cl2F2N19O6
Molecular Weight2933.72 g/mol
Exact Mass2930.55
IUPAC NameN-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline
SMILESC#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#Cc1ccc(NCC#Cc2cc3cc(CCC)ccc3n2CC)cc1.CCCc1ccc2c(c1)cc(C#CCNC(=O)Nc1ccc(C(C)(F)F)cc1)n2CC.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(Cl)c(C)c1)n2CC.CCn1c(C#CCNC(=O)c2ccc(C(C)(C)C)cc2)cc2cc(CNC)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCOCC4)ccc3n2CCCl)cc1.[C-]#[N+]c1ccc(C(=O)N(C)Cc2ccc3c(c2)cc(C#CCNC(=O)c2ccccc2)n3CC)cc1
InChIInChI=1S/C32H39N3.C30H26N4O2.C27H31ClN2O.C26H31N3O.C25H27F2N3O.C24H25ClN2O.C24H24N2/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-4-34-27(11-8-18-32-29(35)23-9-6-5-7-10-23)20-25-19-22(12-17-28(25)34)21-33(3)30(36)24-13-15-26(31-2)16-14-24;1-21-4-9-25(10-5-21)29-15-2-3-26-20-24-19-23(7-6-22-12-17-31-18-13-22)8-11-27(24)30(26)16-14-28;1-6-29-23(17-21-16-19(18-27-5)9-14-24(21)29)8-7-15-28-25(30)20-10-12-22(13-11-20)26(2,3)4;1-4-7-18-9-14-23-19(16-18)17-22(30(23)5-2)8-6-15-28-24(31)29-21-12-10-20(11-13-21)25(3,26)27;1-4-7-18-9-12-23-20(15-18)16-21(27(23)5-2)8-6-13-26-24(28)19-10-11-22(25)17(3)14-19;1-4-8-20-12-15-24-21(17-20)18-23(26(24)6-3)9-7-16-25-22-13-10-19(5-2)11-14-22/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;5-7,9-10,12-17,19-20H,4,18,21H2,1,3H3,(H,32,35);4-5,8-11,19-20,22,29H,6-7,12-18H2,1H3;9-14,16-17,27H,6,15,18H2,1-5H3,(H,28,30);9-14,16-17H,4-5,7,15H2,1-3H3,(H2,28,29,31);9-12,14-16H,4-5,7,13H2,1-3H3,(H,26,28);2,10-15,17-18,25H,4,6,8,16H2,1,3H3
InChIKeyGZQGWTNHWROISK-UHFFFAOYSA-N
XLogP38.36
TPSA248.20 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002933.72
LogP ≤ 538.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline with MolForge

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Related Compounds

N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;6-tert-butyl-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]pyridin-3-amine;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline
CID 159834615
N-[(1S)-1-(3-tert-butylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;pentakis(carbon dioxide);N-[(S)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1R)-1-(2,6-dichlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1S)-1-(2,6-dichlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-2,2,2-trifluoro-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 161592845
N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylbenzamide
CID 162264292
pentakis(carbon dioxide);N-[(R)-cyclopropyl-(3-propan-2-ylphenyl)methyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;2,3-dimethyl-1-[(4-phenylphenyl)methyl]-N-[(1R)-1-(3-propan-2-ylphenyl)prop-2-ynyl]indole-5-carboxamide;N-[(1R)-2,2-dimethyl-1-(3-propan-2-ylphenyl)propyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide;N-[(1R)-1-(2-fluoro-4-methylphenyl)ethyl]-2,3-dimethyl-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 158921854

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline?
The IUPAC name of N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline (CID 158413850) is N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline.
What is the SMILES notation for N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline?
The canonical SMILES for N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline is C#CC(C)(C)c1ccc(NCC#Cc2cc3cc(CCC4CCN(C)CC4)ccc3n2CC)cc1.C#Cc1ccc(NCC#Cc2cc3cc(CCC)ccc3n2CC)cc1.CCCc1ccc2c(c1)cc(C#CCNC(=O)Nc1ccc(C(C)(F)F)cc1)n2CC.CCCc1ccc2c(c1)cc(C#CCNC(=O)c1ccc(Cl)c(C)c1)n2CC.CCn1c(C#CCNC(=O)c2ccc(C(C)(C)C)cc2)cc2cc(CNC)ccc21.Cc1ccc(NCC#Cc2cc3cc(CCC4CCOCC4)ccc3n2CCCl)cc1.[C-]#[N+]c1ccc(C(=O)N(C)Cc2ccc3c(c2)cc(C#CCNC(=O)c2ccccc2)n3CC)cc1.
What is the InChIKey of N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline?
The InChIKey is GZQGWTNHWROISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3.C30H26N4O2.C27H31ClN2O.C26H31N3O.C25H27F2N3O.C24H25ClN2O.C24H24N2/c1-6-32(3,4)28-13-15-29(16-14-28)33-20-8-9-30-24-27-23-26(12-17-31(27)35(30)7-2)11-10-25-18-21-34(5)22-19-25;1-4-34-27(11-8-18-32-29(35)23-9-6-5-7-10-23)20-25-19-22(12-17-28(25)34)21-33(3)30(36)24-13-15-26(31-2)16-14-24;1-21-4-9-25(10-5-21)29-15-2-3-26-20-24-19-23(7-6-22-12-17-31-18-13-22)8-11-27(24)30(26)16-14-28;1-6-29-23(17-21-16-19(18-27-5)9-14-24(21)29)8-7-15-28-25(30)20-10-12-22(13-11-20)26(2,3)4;1-4-7-18-9-14-23-19(16-18)17-22(30(23)5-2)8-6-15-28-24(31)29-21-12-10-20(11-13-21)25(3,26)27;1-4-7-18-9-12-23-20(15-18)16-21(27(23)5-2)8-6-13-26-24(28)19-10-11-22(25)17(3)14-19;1-4-8-20-12-15-24-21(17-20)18-23(26(24)6-3)9-7-16-25-22-13-10-19(5-2)11-14-22/h1,12-17,23-25,33H,7,10-11,18-22H2,2-5H3;5-7,9-10,12-17,19-20H,4,18,21H2,1,3H3,(H,32,35);4-5,8-11,19-20,22,29H,6-7,12-18H2,1H3;9-14,16-17,27H,6,15,18H2,1-5H3,(H,28,30);9-14,16-17H,4-5,7,15H2,1-3H3,(H2,28,29,31);9-12,14-16H,4-5,7,13H2,1-3H3,(H,26,28);2,10-15,17-18,25H,4,6,8,16H2,1,3H3.
What are the key properties of N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline?
N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline has a molecular weight of 2933.72 g/mol, XLogP of 38.36, 41 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-benzamidoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-4-isocyano-N-methylbenzamide;4-tert-butyl-N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]benzamide;N-[3-[1-(2-chloroethyl)-5-[2-(oxan-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-methylaniline;4-chloro-N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-3-methylbenzamide;1-[4-(1,1-difluoroethyl)phenyl]-3-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]urea;N-[3-[1-ethyl-5-[2-(1-methylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]-4-(2-methylbut-3-yn-2-yl)aniline;N-[3-(1-ethyl-5-propylindol-2-yl)prop-2-ynyl]-4-ethynylaniline is sourced from PubChem (CID 158413850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).