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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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).