2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate

C65H69N7O7 — CID 160932506

IUPAC2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3nc4ccccc4[nH]3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(C=O)n(C)c2c1.Cn1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H25N3O2.C23H23N3O2.C18H21NO3/c1-27-20-14-16(24(28)29-2)12-13-17(20)21(15-8-4-3-5-9-15)22(27)23-25-18-10-6-7-11-19(18)26-23;1-26-19-13-15(23(27)28)11-12-16(19)20(14-7-3-2-4-8-14)21(26)22-24-17-9-5-6-10-18(17)25-22;1-19-15-10-13(18(21)22-2)8-9-14(15)17(16(19)11-20)12-6-4-3-5-7-12/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,25,26);5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)(H,27,28);8-12H,3-7H2,1-2H3
InChIKeySTLGEWMLFAEXKA-UHFFFAOYSA-N
MW1060.31 g/mol
LogP14.85
Rot. Bonds9

About 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate

2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate (PubChem CID 160932506) has the molecular formula C65H69N7O7 and a molecular weight of 1060.31 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
PubChem CID160932506
Molecular FormulaC65H69N7O7
Molecular Weight1060.31 g/mol
Exact Mass1059.53
IUPAC Name2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3nc4ccccc4[nH]3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(C=O)n(C)c2c1.Cn1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C24H25N3O2.C23H23N3O2.C18H21NO3/c1-27-20-14-16(24(28)29-2)12-13-17(20)21(15-8-4-3-5-9-15)22(27)23-25-18-10-6-7-11-19(18)26-23;1-26-19-13-15(23(27)28)11-12-16(19)20(14-7-3-2-4-8-14)21(26)22-24-17-9-5-6-10-18(17)25-22;1-19-15-10-13(18(21)22-2)8-9-14(15)17(16(19)11-20)12-6-4-3-5-7-12/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,25,26);5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)(H,27,28);8-12H,3-7H2,1-2H3
InChIKeySTLGEWMLFAEXKA-UHFFFAOYSA-N
XLogP14.85
TPSA179.12 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.31
LogP ≤ 514.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate with MolForge

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Related Compounds

ethane;methyl 3-cyclohexyl-1-methyl-2-(1,3-oxazol-5-yl)indole-6-carboxylate
CID 142207585
methyl 3-cyclopentyl-2-(4-methoxyphenyl)-1-methylindole-6-carboxylate
CID 59127758
3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carboxylic acid
CID 71501727
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
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
3-cyclopentyl-1-methyl-2-quinolin-8-ylindole-6-carboxylic acid
CID 71501908
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate
CID 58765189
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
3-cyclopentyl-1-methyl-N-(2-methyl-1-oxopropan-2-yl)-2-pyridin-2-ylindole-6-carboxamide
CID 58745699
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate (CID 160932506) is 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3nc4ccccc4[nH]3)n(C)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(C=O)n(C)c2c1.Cn1c(-c2nc3ccccc3[nH]2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate?
The InChIKey is STLGEWMLFAEXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2.C23H23N3O2.C18H21NO3/c1-27-20-14-16(24(28)29-2)12-13-17(20)21(15-8-4-3-5-9-15)22(27)23-25-18-10-6-7-11-19(18)26-23;1-26-19-13-15(23(27)28)11-12-16(19)20(14-7-3-2-4-8-14)21(26)22-24-17-9-5-6-10-18(17)25-22;1-19-15-10-13(18(21)22-2)8-9-14(15)17(16(19)11-20)12-6-4-3-5-7-12/h6-7,10-15H,3-5,8-9H2,1-2H3,(H,25,26);5-6,9-14H,2-4,7-8H2,1H3,(H,24,25)(H,27,28);8-12H,3-7H2,1-2H3.
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate?
2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate has a molecular weight of 1060.31 g/mol, XLogP of 14.85, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylic acid;methyl 2-(1H-benzimidazol-2-yl)-3-cyclohexyl-1-methylindole-6-carboxylate;methyl 3-cyclohexyl-2-formyl-1-methylindole-6-carboxylate is sourced from PubChem (CID 160932506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).