3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate

C61H82N8O14S2 — CID 160820557

IUPAC3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate
SMILESCN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)N(C)CCOCCN(C)S(N)(=O)=O)n(C)c2c1
InChIInChI=1S/C31H42N4O7S.C30H40N4O7S/c1-33(16-18-41-19-17-34(2)43(32,38)39)28(36)21-42-27-13-9-8-12-25(27)30-29(22-10-6-5-7-11-22)24-15-14-23(31(37)40-4)20-26(24)35(30)3;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/h8-9,12-15,20,22H,5-7,10-11,16-19,21H2,1-4H3,(H2,32,38,39);7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,36,37)(H2,31,38,39)
InChIKeySFMJGDOFOJXRDN-UHFFFAOYSA-N
MW1215.50 g/mol
LogP7.25
Rot. Bonds26

About 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate

3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate (PubChem CID 160820557) has the molecular formula C61H82N8O14S2 and a molecular weight of 1215.50 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate
PubChem CID160820557
Molecular FormulaC61H82N8O14S2
Molecular Weight1215.50 g/mol
Exact Mass1214.54
IUPAC Name3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate
SMILESCN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)N(C)CCOCCN(C)S(N)(=O)=O)n(C)c2c1
InChIInChI=1S/C31H42N4O7S.C30H40N4O7S/c1-33(16-18-41-19-17-34(2)43(32,38)39)28(36)21-42-27-13-9-8-12-25(27)30-29(22-10-6-5-7-11-22)24-15-14-23(31(37)40-4)20-26(24)35(30)3;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/h8-9,12-15,20,22H,5-7,10-11,16-19,21H2,1-4H3,(H2,32,38,39);7-8,11-14,19,21H,4-6,9-10,15-18,20H2,1-3H3,(H,36,37)(H2,31,38,39)
InChIKeySFMJGDOFOJXRDN-UHFFFAOYSA-N
XLogP7.25
TPSA277.80 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.50
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate with MolForge

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Related Compounds

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
3-cyclohexyl-1-methyl-2-[2-[2-[5-[methyl(sulfamoyl)amino]pentylamino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid
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methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate
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CID 143940399
deuterio(fluoro)methane;methyl 3-cyclohexyl-1-methyl-2-[2-[8-[methyl-(2-nitrophenyl)sulfonylamino]-2-oxooctoxy]phenyl]indole-6-carboxylate;methyl 3-cyclohexyl-1-methyl-2-[2-(2-oxodecoxy)phenyl]indole-6-carboxylate
CID 158727371
(8R,11S)-20-cyclohexyl-5-methoxy-11-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-13-azapentacyclo[11.7.0.02,7.08,11.014,19]icosa-1(20),2(7),3,5,14(19),15,17-heptaene-16-carboxylic acid
CID 163733057
methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate
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12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;methane;molecular iodine
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N-(5-aminopentyl)-N-methyl-2-nitrobenzenesulfonamide;2-[2-(3-cyclohexyl-6-methoxycarbonyl-1-methylindol-2-yl)-5-fluorophenoxy]acetic acid;methyl 3-cyclohexyl-2-[4-fluoro-2-[2-[5-[methyl-(2-nitrophenyl)sulfonylamino]pentylamino]-2-oxoethoxy]phenyl]-1-methylindole-6-carboxylate;oxolane
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CID 71501908

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate?
The IUPAC name of 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate (CID 160820557) is 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate.
What is the SMILES notation for 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate?
The canonical SMILES for 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate is CN(CCOCCN(C)S(N)(=O)=O)C(=O)COc1ccccc1-c1c(C2CCCCC2)c2ccc(C(=O)O)cc2n1C.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3OCC(=O)N(C)CCOCCN(C)S(N)(=O)=O)n(C)c2c1.
What is the InChIKey of 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate?
The InChIKey is SFMJGDOFOJXRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O7S.C30H40N4O7S/c1-33(16-18-41-19-17-34(2)43(32,38)39)28(36)21-42-27-13-9-8-12-25(27)30-29(22-10-6-5-7-11-22)24-15-14-23(31(37)40-4)20-26(24)35(30)3;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/h8-9,12-15,20,22H,5-7,10-11,16-19,21H2,1-4H3,(H2,32,38,39);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 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate?
3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate has a molecular weight of 1215.50 g/mol, XLogP of 7.25, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylic acid;methyl 3-cyclohexyl-1-methyl-2-[2-[2-[methyl-[2-[2-[methyl(sulfamoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]phenyl]indole-6-carboxylate is sourced from PubChem (CID 160820557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).