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

C30H37N3O4 — CID 46232712

IUPAC3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccco3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N3O4/c34-27(32-16-12-23(13-17-32)31-14-4-5-15-31)20-33-25-19-22(30(35)36)10-11-24(25)28(21-7-2-1-3-8-21)29(33)26-9-6-18-37-26/h6,9-11,18-19,21,23H,1-5,7-8,12-17,20H2,(H,35,36)
InChIKeyHXKJZRNNTJGNHE-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.73
Rot. Bonds6

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

3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (PubChem CID 46232712) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
PubChem CID46232712
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3ccco3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N3O4/c34-27(32-16-12-23(13-17-32)31-14-4-5-15-31)20-33-25-19-22(30(35)36)10-11-24(25)28(21-7-2-1-3-8-21)29(33)26-9-6-18-37-26/h6,9-11,18-19,21,23H,1-5,7-8,12-17,20H2,(H,35,36)
InChIKeyHXKJZRNNTJGNHE-UHFFFAOYSA-N
XLogP5.73
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.73
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 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid (CID 46232712) is 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3ccco3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1.
What is the InChIKey of 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
The InChIKey is HXKJZRNNTJGNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c34-27(32-16-12-23(13-17-32)31-14-4-5-15-31)20-33-25-19-22(30(35)36)10-11-24(25)28(21-7-2-1-3-8-21)29(33)26-9-6-18-37-26/h6,9-11,18-19,21,23H,1-5,7-8,12-17,20H2,(H,35,36).
What are the key properties of 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid?
3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-(furan-2-yl)-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]indole-6-carboxylic acid is sourced from PubChem (CID 46232712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).