3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

C33H41N3O4 — CID 58923462

IUPAC3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C33H41N3O4/c1-40-27-12-9-24(10-13-27)32-31(23-7-3-2-4-8-23)28-14-11-25(33(38)39)21-29(28)36(32)22-30(37)35-19-15-26(16-20-35)34-17-5-6-18-34/h9-14,21,23,26H,2-8,15-20,22H2,1H3,(H,38,39)
InChIKeyZCMRBVFOTGTAQO-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.15
Rot. Bonds7

About 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid

3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 58923462) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID58923462
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N3CCCC3)CC2)cc1
InChIInChI=1S/C33H41N3O4/c1-40-27-12-9-24(10-13-27)32-31(23-7-3-2-4-8-23)28-14-11-25(33(38)39)21-29(28)36(32)22-30(37)35-19-15-26(16-20-35)34-17-5-6-18-34/h9-14,21,23,26H,2-8,15-20,22H2,1H3,(H,38,39)
InChIKeyZCMRBVFOTGTAQO-UHFFFAOYSA-N
XLogP6.15
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 58923462) is 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is COc1ccc(-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC(=O)N2CCC(N3CCCC3)CC2)cc1.
What is the InChIKey of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is ZCMRBVFOTGTAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-40-27-12-9-24(10-13-27)32-31(23-7-3-2-4-8-23)28-14-11-25(33(38)39)21-29(28)36(32)22-30(37)35-19-15-26(16-20-35)34-17-5-6-18-34/h9-14,21,23,26H,2-8,15-20,22H2,1H3,(H,38,39).
What are the key properties of 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 543.71 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 58923462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).