2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid

C63H82N10O13S2 — CID 158330315

About 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid

2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid (PubChem CID 158330315) has the molecular formula C63H82N10O13S2 and a molecular weight of 1251.54 g/mol. Its IUPAC name is 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
• PubChem CID: 158330315
• Molecular Formula: C63H82N10O13S2
• Molecular Weight: 1251.54 g/mol
• Exact Mass: 1250.55
• IUPAC Name: 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
• SMILES: CN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C.CN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)n3ccnc3)cc2n1C
• InChI: InChI=1S/C33H42N6O6S.C30H40N4O7S/c1-36(17-19-44-20-18-37(2)46(34,42)43)30(40)22-45-29-12-8-7-11-27(29)32-31(24-9-5-4-6-10-24)26-14-13-25(21-28(26)38(32)3)33(41)39-16-15-35-23-39;1-32(15-17-40-18-16-33(2)42(31,38)39)27(35)20-41-26-12-8-7-11-24(26)29-28(21-9-5-4-6-10-21)23-14-13-22(30(36)37)19-25(23)34(29)3/h7-8,11-16,21,23-24H,4-6,9-10,17-20,22H2,1-3H3,(H2,34,42,43);7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,36,37)(H2,31,38,39)
• InChIKey: GPXPABUOBVBOMW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 286.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The IUPAC name of 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid (CID 158330315) is 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid.

What is the SMILES notation for 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The canonical SMILES for 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid is CN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C.CN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)n3ccnc3)cc2n1C.

What is the InChIKey of 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

The InChIKey is GPXPABUOBVBOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N6O6S.C30H40N4O7S/c1-36(17-19-44-20-18-37(2)46(34,42)43)30(40)22-45-29-12-8-7-11-27(29)32-31(24-9-5-4-6-10-24)26-14-13-25(21-28(26)38(32)3)33(41)39-16-15-35-23-39;1-32(15-17-40-18-16-33(2)42(31,38)39)27(35)20-41-26-12-8-7-11-24(26)29-28(21-9-5-4-6-10-21)23-14-13-22(30(36)37)19-25(23)34(29)3/h7-8,11-16,21,23-24H,4-6,9-10,17-20,22H2,1-3H3,(H2,34,42,43);7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,36,37)(H2,31,38,39).

What are the key properties of 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid?

2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid has a molecular weight of 1251.54 g/mol, XLogP of 7.35, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-cyclohexyl-6-(imidazole-1-carbonyl)-1-methylindol-2-yl]phenoxy]-N-methyl-N-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]acetamide;3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid is sourced from PubChem (CID 158330315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).