1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid

C28H27NO2 — CID 5275440

IUPAC1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H27NO2/c30-28(31)23-16-17-24-25(18-23)29(19-20-10-4-1-5-11-20)27(22-14-8-3-9-15-22)26(24)21-12-6-2-7-13-21/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31)
InChIKeyHPUSEFKSQFHCPA-UHFFFAOYSA-N
MW409.53 g/mol
LogP7.10
Rot. Bonds5

About 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid

1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid (PubChem CID 5275440) has the molecular formula C28H27NO2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid
PubChem CID5275440
Molecular FormulaC28H27NO2
Molecular Weight409.53 g/mol
Exact Mass409.20
IUPAC Name1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccc3)c2c1
InChIInChI=1S/C28H27NO2/c30-28(31)23-16-17-24-25(18-23)29(19-20-10-4-1-5-11-20)27(22-14-8-3-9-15-22)26(24)21-12-6-2-7-13-21/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31)
InChIKeyHPUSEFKSQFHCPA-UHFFFAOYSA-N
XLogP7.10
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The IUPAC name of 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid (CID 5275440) is 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The canonical SMILES for 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(Cc3ccccc3)c2c1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
The InChIKey is HPUSEFKSQFHCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2/c30-28(31)23-16-17-24-25(18-23)29(19-20-10-4-1-5-11-20)27(22-14-8-3-9-15-22)26(24)21-12-6-2-7-13-21/h1,3-5,8-11,14-18,21H,2,6-7,12-13,19H2,(H,30,31).
What are the key properties of 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid?
1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-2-phenylindole-6-carboxylic acid is sourced from PubChem (CID 5275440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).