3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

C29H29NO3 — CID 11453453

IUPAC3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
SMILESCn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H29NO3/c1-30-26-18-23(29(31)32)14-17-25(26)27(21-10-6-3-7-11-21)28(30)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21H,3,6-7,10-11,19H2,1H3,(H,31,32)
InChIKeySNDFGMPMTPSINN-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.17
Rot. Bonds6

About 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid

3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (PubChem CID 11453453) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
PubChem CID11453453
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid
SMILESCn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C29H29NO3/c1-30-26-18-23(29(31)32)14-17-25(26)27(21-10-6-3-7-11-21)28(30)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21H,3,6-7,10-11,19H2,1H3,(H,31,32)
InChIKeySNDFGMPMTPSINN-UHFFFAOYSA-N
XLogP7.17
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid (CID 11453453) is 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is Cn1c(-c2ccc(OCc3ccccc3)cc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
The InChIKey is SNDFGMPMTPSINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-30-26-18-23(29(31)32)14-17-25(26)27(21-10-6-3-7-11-21)28(30)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21H,3,6-7,10-11,19H2,1H3,(H,31,32).
What are the key properties of 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid?
3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid has a molecular weight of 439.56 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid is sourced from PubChem (CID 11453453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).