3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid

C21H21NO2 — CID 5275439

IUPAC3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
InChIKeyXQDXAKPWDOATIZ-UHFFFAOYSA-N
MW319.40 g/mol
LogP5.58
Rot. Bonds3

About 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid

3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid (PubChem CID 5275439) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
PubChem CID5275439
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1
InChIInChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
InChIKeyXQDXAKPWDOATIZ-UHFFFAOYSA-N
XLogP5.58
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.40
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid (CID 5275439) is 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)[nH]c2c1.
What is the InChIKey of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?
The InChIKey is XQDXAKPWDOATIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24).
What are the key properties of 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid?
3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 5275439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).