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

C34H39N3O3S — CID 46232789

IUPAC2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C34H39N3O3S/c38-31(36-18-14-26(15-19-36)35-16-6-7-17-35)22-37-28-20-25(34(39)40)12-13-27(28)32(23-8-2-1-3-9-23)33(37)30-21-24-10-4-5-11-29(24)41-30/h4-5,10-13,20-21,23,26H,1-3,6-9,14-19,22H2,(H,39,40)
InChIKeyOHMZPKKXMJHXPZ-UHFFFAOYSA-N
MW569.77 g/mol
LogP7.36
Rot. Bonds6

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

2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 46232789) has the molecular formula C34H39N3O3S and a molecular weight of 569.77 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID46232789
Molecular FormulaC34H39N3O3S
Molecular Weight569.77 g/mol
Exact Mass569.27
IUPAC Name2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C34H39N3O3S/c38-31(36-18-14-26(15-19-36)35-16-6-7-17-35)22-37-28-20-25(34(39)40)12-13-27(28)32(23-8-2-1-3-9-23)33(37)30-21-24-10-4-5-11-29(24)41-30/h4-5,10-13,20-21,23,26H,1-3,6-9,14-19,22H2,(H,39,40)
InChIKeyOHMZPKKXMJHXPZ-UHFFFAOYSA-N
XLogP7.36
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 46232789) is 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4s3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1.
What is the InChIKey of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is OHMZPKKXMJHXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O3S/c38-31(36-18-14-26(15-19-36)35-16-6-7-17-35)22-37-28-20-25(34(39)40)12-13-27(28)32(23-8-2-1-3-9-23)33(37)30-21-24-10-4-5-11-29(24)41-30/h4-5,10-13,20-21,23,26H,1-3,6-9,14-19,22H2,(H,39,40).
What are the key properties of 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 569.77 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-yl)-3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).