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

C30H37N5O3 — CID 10006732

IUPAC3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N5O3/c36-27(34-16-10-23(11-17-34)33-14-4-5-15-33)20-35-26-18-22(30(37)38)8-9-24(26)28(21-6-2-1-3-7-21)29(35)25-19-31-12-13-32-25/h8-9,12-13,18-19,21,23H,1-7,10-11,14-17,20H2,(H,37,38)
InChIKeyNWQCLJPKKNSEIF-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.93
Rot. Bonds6

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

3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid (PubChem CID 10006732) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
PubChem CID10006732
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)n(CC(=O)N3CCC(N4CCCC4)CC3)c2c1
InChIInChI=1S/C30H37N5O3/c36-27(34-16-10-23(11-17-34)33-14-4-5-15-33)20-35-26-18-22(30(37)38)8-9-24(26)28(21-6-2-1-3-7-21)29(35)25-19-31-12-13-32-25/h8-9,12-13,18-19,21,23H,1-7,10-11,14-17,20H2,(H,37,38)
InChIKeyNWQCLJPKKNSEIF-UHFFFAOYSA-N
XLogP4.93
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid (CID 10006732) is 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c(-c3cnccn3)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-pyrazin-2-ylindole-6-carboxylic acid?
The InChIKey is NWQCLJPKKNSEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c36-27(34-16-10-23(11-17-34)33-14-4-5-15-33)20-35-26-18-22(30(37)38)8-9-24(26)28(21-6-2-1-3-7-21)29(35)25-19-31-12-13-32-25/h8-9,12-13,18-19,21,23H,1-7,10-11,14-17,20H2,(H,37,38).
What are the key properties of 3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid?
3-cyclohexyl-1-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]-2-pyrazin-2-ylindole-6-carboxylic acid has a molecular weight of 515.66 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrazin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 10006732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).