2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C21H23ClN4O2 — CID 139446415

IUPAC2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESO=C(CCl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cnn(C2CCOCC2)c1
InChIInChI=1S/C21H23ClN4O2/c22-11-19(27)25-8-5-17-16-3-1-2-4-18(16)24-20(17)21(25)14-12-23-26(13-14)15-6-9-28-10-7-15/h1-4,12-13,15,21,24H,5-11H2/t21-/m0/s1
InChIKeyYPQZFNZFLOGUFE-NRFANRHFSA-N
MW398.89 g/mol
LogP3.43
Rot. Bonds3

About 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 139446415) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID139446415
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESO=C(CCl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cnn(C2CCOCC2)c1
InChIInChI=1S/C21H23ClN4O2/c22-11-19(27)25-8-5-17-16-3-1-2-4-18(16)24-20(17)21(25)14-12-23-26(13-14)15-6-9-28-10-7-15/h1-4,12-13,15,21,24H,5-11H2/t21-/m0/s1
InChIKeyYPQZFNZFLOGUFE-NRFANRHFSA-N
XLogP3.43
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 139446415) is 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is O=C(CCl)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cnn(C2CCOCC2)c1.
What is the InChIKey of 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is YPQZFNZFLOGUFE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c22-11-19(27)25-8-5-17-16-3-1-2-4-18(16)24-20(17)21(25)14-12-23-26(13-14)15-6-9-28-10-7-15/h1-4,12-13,15,21,24H,5-11H2/t21-/m0/s1.
What are the key properties of 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 398.89 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1S)-1-[1-(oxan-4-yl)pyrazol-4-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 139446415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).