2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

C31H34Br2N2O4 — CID 157209631

IUPAC2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C16H18BrNO2.C15H16BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14/h7-10,18H,2-6H2,1H3;6-9,17H,1-5H2,(H,18,19)
InChIKeyARSZMOCSLMCCMW-UHFFFAOYSA-N
MW658.43 g/mol
LogP9.44
Rot. Bonds4

About 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate

2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (PubChem CID 157209631) has the molecular formula C31H34Br2N2O4 and a molecular weight of 658.43 g/mol. Its IUPAC name is 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.

Molecular Properties

Compound Name2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
PubChem CID157209631
Molecular FormulaC31H34Br2N2O4
Molecular Weight658.43 g/mol
Exact Mass656.09
IUPAC Name2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C16H18BrNO2.C15H16BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14/h7-10,18H,2-6H2,1H3;6-9,17H,1-5H2,(H,18,19)
InChIKeyARSZMOCSLMCCMW-UHFFFAOYSA-N
XLogP9.44
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.43
LogP ≤ 59.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275439
Methyl 9H-carbazole-2-carboxylate
CID 11299083
methyl 3-(C,N-diphenylcarbonimidoyl)-2-hydroxy-1H-indole-6-carboxylate
CID 135837808
methyl 4-(2-phenyl-1H-indol-3-yl)benzoate
CID 13409298
methyl 7-methyl-9H-carbazole-2-carboxylate
CID 44191660
Methyl 4-isobutyl-9H-carbazole-2-carboxylate
CID 373651
methyl 4-(3-phenyl-1H-indol-2-yl)benzoate
CID 44220347
4-[bis(2-phenyl-1H-indol-3-yl)methyl]benzoic acid
CID 50925638
2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid
CID 514261
Methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
CID 11175076
1H-Indole-6-carboxylic acid, 2-phenyl-, methyl ester
CID 11608507
methyl 3-cyclohexyl-2-(2-vinylphenyl)1H-indole-6-carboxylate
CID 58765232

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The IUPAC name of 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate (CID 157209631) is 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate.
What is the SMILES notation for 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The canonical SMILES for 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.O=C(O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
The InChIKey is ARSZMOCSLMCCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2.C15H16BrNO2/c1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14/h7-10,18H,2-6H2,1H3;6-9,17H,1-5H2,(H,18,19).
What are the key properties of 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate?
2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate has a molecular weight of 658.43 g/mol, XLogP of 9.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate is sourced from PubChem (CID 157209631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).