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

C31H38N4O3 — CID 11249306

IUPAC3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccncc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C31H38N4O3/c36-28(34-18-12-25(13-19-34)33-16-4-5-17-33)21-35-27-20-24(31(37)38)8-9-26(27)29(22-6-2-1-3-7-22)30(35)23-10-14-32-15-11-23/h8-11,14-15,20,22,25H,1-7,12-13,16-19,21H2,(H,37,38)
InChIKeyUCFXJJUYEDRHRU-UHFFFAOYSA-N
MW514.67 g/mol
LogP5.54
Rot. Bonds6

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

3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid (PubChem CID 11249306) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid
PubChem CID11249306
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccncc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C31H38N4O3/c36-28(34-18-12-25(13-19-34)33-16-4-5-17-33)21-35-27-20-24(31(37)38)8-9-26(27)29(22-6-2-1-3-7-22)30(35)23-10-14-32-15-11-23/h8-11,14-15,20,22,25H,1-7,12-13,16-19,21H2,(H,37,38)
InChIKeyUCFXJJUYEDRHRU-UHFFFAOYSA-N
XLogP5.54
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid (CID 11249306) is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccncc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1.
What is the InChIKey of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid?
The InChIKey is UCFXJJUYEDRHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c36-28(34-18-12-25(13-19-34)33-16-4-5-17-33)21-35-27-20-24(31(37)38)8-9-26(27)29(22-6-2-1-3-7-22)30(35)23-10-14-32-15-11-23/h8-11,14-15,20,22,25H,1-7,12-13,16-19,21H2,(H,37,38).
What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid has a molecular weight of 514.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyridin-4-ylindole-6-carboxylic acid is sourced from PubChem (CID 11249306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).