methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate

C29H29NO3 — CID 59549050

IUPACmethyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C29H29NO3/c1-32-29(31)23-14-17-25-26(18-23)30-28(27(25)21-10-6-3-7-11-21)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21,30H,3,6-7,10-11,19H2,1H3
InChIKeyIYWRGJMBFSNEPL-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.25
Rot. Bonds6

About methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate

methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate (PubChem CID 59549050) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
PubChem CID59549050
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namemethyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C29H29NO3/c1-32-29(31)23-14-17-25-26(18-23)30-28(27(25)21-10-6-3-7-11-21)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21,30H,3,6-7,10-11,19H2,1H3
InChIKeyIYWRGJMBFSNEPL-UHFFFAOYSA-N
XLogP7.25
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2-(2-chloroethoxy)phenyl]-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
CID 157150462
methyl 4-(cyclohexylamino)-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 22660798
methyl 4-[(4-cyclohexylphenoxy)methyl]benzoate
CID 925837
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate
CID 157186715
methyl 4-oxo-3-(4-phenylmethoxyphenyl)-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 4298208
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(methoxymethoxy)-3-methylphenyl]-1H-indole-6-carboxylate
CID 68785925
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1-(2H-tetrazol-5-ylmethyl)indole-6-carboxylic acid
CID 11352690
1-[2-[benzyl(methyl)amino]-2-oxoethyl]-3-cyclooctyl-2-(4-phenylmethoxyphenyl)indole-6-carboxylic acid;ethane
CID 142999350
methyl 3-[2-(4-phenylmethoxyphenyl)ethyl]benzoate
CID 175245532
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate (CID 59549050) is methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(OCc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate?
The InChIKey is IYWRGJMBFSNEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-32-29(31)23-14-17-25-26(18-23)30-28(27(25)21-10-6-3-7-11-21)22-12-15-24(16-13-22)33-19-20-8-4-2-5-9-20/h2,4-5,8-9,12-18,21,30H,3,6-7,10-11,19H2,1H3.
What are the key properties of methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate?
methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-indole-6-carboxylate is sourced from PubChem (CID 59549050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).