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

C30H37N3O3S — CID 46232713

IUPAC3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccsc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N3O3S/c34-27(32-15-10-24(11-16-32)31-13-4-5-14-31)19-33-26-18-22(30(35)36)8-9-25(26)28(21-6-2-1-3-7-21)29(33)23-12-17-37-20-23/h8-9,12,17-18,20-21,24H,1-7,10-11,13-16,19H2,(H,35,36)
InChIKeyXLPQECQEGUGXIR-UHFFFAOYSA-N
MW519.71 g/mol
LogP6.20
Rot. Bonds6

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

3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid (PubChem CID 46232713) has the molecular formula C30H37N3O3S and a molecular weight of 519.71 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid
PubChem CID46232713
Molecular FormulaC30H37N3O3S
Molecular Weight519.71 g/mol
Exact Mass519.26
IUPAC Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccsc3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N3O3S/c34-27(32-15-10-24(11-16-32)31-13-4-5-14-31)19-33-26-18-22(30(35)36)8-9-25(26)28(21-6-2-1-3-7-21)29(33)23-12-17-37-20-23/h8-9,12,17-18,20-21,24H,1-7,10-11,13-16,19H2,(H,35,36)
InChIKeyXLPQECQEGUGXIR-UHFFFAOYSA-N
XLogP6.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.71
LogP ≤ 56.20
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-thiophen-3-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid (CID 46232713) is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccsc3)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-thiophen-3-ylindole-6-carboxylic acid?
The InChIKey is XLPQECQEGUGXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O3S/c34-27(32-15-10-24(11-16-32)31-13-4-5-14-31)19-33-26-18-22(30(35)36)8-9-25(26)28(21-6-2-1-3-7-21)29(33)23-12-17-37-20-23/h8-9,12,17-18,20-21,24H,1-7,10-11,13-16,19H2,(H,35,36).
What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-thiophen-3-ylindole-6-carboxylic acid has a molecular weight of 519.71 g/mol, XLogP of 6.20, 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-thiophen-3-ylindole-6-carboxylic acid is sourced from PubChem (CID 46232713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).