2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate

C121H107N19O11 — CID 161103645

About 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate

2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate (PubChem CID 161103645) has the molecular formula C121H107N19O11 and a molecular weight of 2003.31 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate
• PubChem CID: 161103645
• Molecular Formula: C121H107N19O11
• Molecular Weight: 2003.31 g/mol
• Exact Mass: 2001.84
• IUPAC Name: 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate
• SMILES: CCCOC(=O)Nc1ccc2c(C#N)cn(-c3ccc(OC)cc3)c2c1.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(C#Cc2cccc(OC)c2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(COc2ccccc2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc(NC(=O)NC(C)(C)C)cc32)cc1
• InChI: InChI=1S/C21H22N4O2.C21H17N3O2.C20H16N4O.C20H19N3O3.C20H15N3O.C19H18N2O2/c1-21(2,3)24-20(26)23-15-5-10-18-14(12-22)13-25(19(18)11-15)16-6-8-17(27-4)9-7-16;1-3-24-19(10-7-14-5-4-6-16(11-14)26-2)18(13-22)17-9-8-15(21(23)25)12-20(17)24;1-2-24-18(10-5-13-3-7-15(22)8-4-13)17(12-21)16-9-6-14(20(23)25)11-19(16)24;1-3-10-26-20(24)22-15-4-9-18-14(12-21)13-23(19(18)11-15)16-5-7-17(25-2)8-6-16;1-2-23-18(11-8-14-6-4-3-5-7-14)17(13-21)16-10-9-15(20(22)24)12-19(16)23;1-3-21-18-11-15(22-2)9-10-16(18)17(12-20)19(21)13-23-14-7-5-4-6-8-14/h5-11,13H,1-4H3,(H2,23,24,26);4-6,8-9,11-12H,3H2,1-2H3,(H2,23,25);3-4,6-9,11H,2,22H2,1H3,(H2,23,25);4-9,11,13H,3,10H2,1-2H3,(H,22,24);3-7,9-10,12H,2H2,1H3,(H2,22,24);4-11H,3,13H2,1-2H3
• InChIKey: UITMYDRJERGLFP-UHFFFAOYSA-N
• XLogP: 21.71
• TPSA: 453.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.31
LogP ≤ 5	21.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate?

The IUPAC name of 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate (CID 161103645) is 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate.

What is the SMILES notation for 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate?

The canonical SMILES for 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate is CCCOC(=O)Nc1ccc2c(C#N)cn(-c3ccc(OC)cc3)c2c1.CCn1c(C#Cc2ccc(N)cc2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(C#Cc2cccc(OC)c2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(C#Cc2ccccc2)c(C#N)c2ccc(C(N)=O)cc21.CCn1c(COc2ccccc2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc(NC(=O)NC(C)(C)C)cc32)cc1.

What is the InChIKey of 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate?

The InChIKey is UITMYDRJERGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2.C21H17N3O2.C20H16N4O.C20H19N3O3.C20H15N3O.C19H18N2O2/c1-21(2,3)24-20(26)23-15-5-10-18-14(12-22)13-25(19(18)11-15)16-6-8-17(27-4)9-7-16;1-3-24-19(10-7-14-5-4-6-16(11-14)26-2)18(13-22)17-9-8-15(21(23)25)12-20(17)24;1-2-24-18(10-5-13-3-7-15(22)8-4-13)17(12-21)16-9-6-14(20(23)25)11-19(16)24;1-3-10-26-20(24)22-15-4-9-18-14(12-21)13-23(19(18)11-15)16-5-7-17(25-2)8-6-16;1-2-23-18(11-8-14-6-4-3-5-7-14)17(13-21)16-10-9-15(20(22)24)12-19(16)23;1-3-21-18-11-15(22-2)9-10-16(18)17(12-20)19(21)13-23-14-7-5-4-6-8-14/h5-11,13H,1-4H3,(H2,23,24,26);4-6,8-9,11-12H,3H2,1-2H3,(H2,23,25);3-4,6-9,11H,2,22H2,1H3,(H2,23,25);4-9,11,13H,3,10H2,1-2H3,(H,22,24);3-7,9-10,12H,2H2,1H3,(H2,22,24);4-11H,3,13H2,1-2H3.

What are the key properties of 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate?

2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate has a molecular weight of 2003.31 g/mol, XLogP of 21.71, 20 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-aminophenyl)ethynyl]-3-cyano-1-ethylindole-6-carboxamide;1-tert-butyl-3-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]urea;3-cyano-1-ethyl-2-[2-(3-methoxyphenyl)ethynyl]indole-6-carboxamide;3-cyano-1-ethyl-2-(2-phenylethynyl)indole-6-carboxamide;1-ethyl-6-methoxy-2-(phenoxymethyl)indole-3-carbonitrile;propyl N-[3-cyano-1-(4-methoxyphenyl)indol-6-yl]carbamate is sourced from PubChem (CID 161103645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).