3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid

C29H28FNO2 — CID 11362716

IUPAC3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3F)n(CCc3ccccc3)c2c1
InChIInChI=1S/C29H28FNO2/c30-25-14-8-7-13-23(25)28-27(21-11-5-2-6-12-21)24-16-15-22(29(32)33)19-26(24)31(28)18-17-20-9-3-1-4-10-20/h1,3-4,7-10,13-16,19,21H,2,5-6,11-12,17-18H2,(H,32,33)
InChIKeyIAYLLGKFEYHPFP-UHFFFAOYSA-N
MW441.55 g/mol
LogP7.44
Rot. Bonds6

About 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid

3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid (PubChem CID 11362716) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid
PubChem CID11362716
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3F)n(CCc3ccccc3)c2c1
InChIInChI=1S/C29H28FNO2/c30-25-14-8-7-13-23(25)28-27(21-11-5-2-6-12-21)24-16-15-22(29(32)33)19-26(24)31(28)18-17-20-9-3-1-4-10-20/h1,3-4,7-10,13-16,19,21H,2,5-6,11-12,17-18H2,(H,32,33)
InChIKeyIAYLLGKFEYHPFP-UHFFFAOYSA-N
XLogP7.44
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid (CID 11362716) is 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3F)n(CCc3ccccc3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid?
The InChIKey is IAYLLGKFEYHPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c30-25-14-8-7-13-23(25)28-27(21-11-5-2-6-12-21)24-16-15-22(29(32)33)19-26(24)31(28)18-17-20-9-3-1-4-10-20/h1,3-4,7-10,13-16,19,21H,2,5-6,11-12,17-18H2,(H,32,33).
What are the key properties of 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid?
3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid has a molecular weight of 441.55 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(2-fluorophenyl)-1-(2-phenylethyl)indole-6-carboxylic acid is sourced from PubChem (CID 11362716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).