1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile

C141H123ClFN21O15S — CID 161342406

About 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile

1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile (PubChem CID 161342406) has the molecular formula C141H123ClFN21O15S and a molecular weight of 2438.18 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
• PubChem CID: 161342406
• Molecular Formula: C141H123ClFN21O15S
• Molecular Weight: 2438.18 g/mol
• Exact Mass: 2435.89
• IUPAC Name: 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile
• SMILES: CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)C(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)C3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(F)c2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N
• InChI: InChI=1S/C25H23N3O2.C24H23N3O2.C23H21ClN4O2.C23H23N3O3S.C20H15FN2O.C16H11N3O3.C10H7N3O2/c1-3-28-23(22(16-26)21-13-12-20(30-2)15-24(21)28)14-9-17-7-10-19(11-8-17)27-25(29)18-5-4-6-18;1-5-27-22(21(15-25)20-12-11-19(29-4)14-23(20)27)13-8-17-6-9-18(10-7-17)26-24(28)16(2)3;1-3-28-21(20(15-25)19-10-9-18(30-2)14-22(19)28)11-6-16-4-7-17(8-5-16)27-23(29)26-13-12-24;1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-3-23-19(10-7-14-5-4-6-15(21)11-14)18(13-22)17-9-8-16(24-2)12-20(17)23;1-22-14-5-2-12(3-6-14)18-10-11(9-17)15-7-4-13(19(20)21)8-16(15)18;1-6-9(5-11)8-3-2-7(13(14)15)4-10(8)12-6/h7-8,10-13,15,18H,3-6H2,1-2H3,(H,27,29);6-7,9-12,14,16H,5H2,1-4H3,(H,26,28);4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-6,8-9,11-12H,3H2,1-2H3;2-8,10H,1H3;2-4,12H,1H3
• InChIKey: JNQHBJHUTVRBGK-UHFFFAOYSA-N
• XLogP: 27.00
• TPSA: 490.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.18
LogP ≤ 5	27.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile?

The IUPAC name of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile (CID 161342406) is 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile.

What is the SMILES notation for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile?

The canonical SMILES for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile is CCn1c(C#Cc2ccc(N(C)S(=O)(=O)CC)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)C(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)C3CCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2ccc(NC(=O)NCCCl)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(C#Cc2cccc(F)c2)c(C#N)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccc([N+](=O)[O-])cc32)cc1.Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C#N.

What is the InChIKey of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile?

The InChIKey is JNQHBJHUTVRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2.C24H23N3O2.C23H21ClN4O2.C23H23N3O3S.C20H15FN2O.C16H11N3O3.C10H7N3O2/c1-3-28-23(22(16-26)21-13-12-20(30-2)15-24(21)28)14-9-17-7-10-19(11-8-17)27-25(29)18-5-4-6-18;1-5-27-22(21(15-25)20-12-11-19(29-4)14-23(20)27)13-8-17-6-9-18(10-7-17)26-24(28)16(2)3;1-3-28-21(20(15-25)19-10-9-18(30-2)14-22(19)28)11-6-16-4-7-17(8-5-16)27-23(29)26-13-12-24;1-5-26-22(21(16-24)20-13-12-19(29-4)15-23(20)26)14-9-17-7-10-18(11-8-17)25(3)30(27,28)6-2;1-3-23-19(10-7-14-5-4-6-15(21)11-14)18(13-22)17-9-8-16(24-2)12-20(17)23;1-22-14-5-2-12(3-6-14)18-10-11(9-17)15-7-4-13(19(20)21)8-16(15)18;1-6-9(5-11)8-3-2-7(13(14)15)4-10(8)12-6/h7-8,10-13,15,18H,3-6H2,1-2H3,(H,27,29);6-7,9-12,14,16H,5H2,1-4H3,(H,26,28);4-5,7-10,14H,3,12-13H2,1-2H3,(H2,26,27,29);7-8,10-13,15H,5-6H2,1-4H3;4-6,8-9,11-12H,3H2,1-2H3;2-8,10H,1H3;2-4,12H,1H3.

What are the key properties of 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile?

1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile has a molecular weight of 2438.18 g/mol, XLogP of 27.00, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloroethyl)-3-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]urea;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]cyclobutanecarboxamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-N-methylethanesulfonamide;N-[4-[2-(3-cyano-1-ethyl-6-methoxyindol-2-yl)ethynyl]phenyl]-2-methylpropanamide;1-ethyl-2-[2-(3-fluorophenyl)ethynyl]-6-methoxyindole-3-carbonitrile;1-(4-methoxyphenyl)-6-nitroindole-3-carbonitrile;2-methyl-6-nitro-1H-indole-3-carbonitrile is sourced from PubChem (CID 161342406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).