1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone

C25H21N3O2 — CID 42595864

IUPAC1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1
InChIInChI=1S/C25H21N3O2/c1-16(29)17-8-2-3-10-20(17)25(30)28-15-13-19-18-9-4-5-11-21(18)27-23(19)24(28)22-12-6-7-14-26-22/h2-12,14,24,27H,13,15H2,1H3/t24-/m0/s1
InChIKeyWUUJRUWBEXPGHK-DEOSSOPVSA-N
MW395.46 g/mol
LogP4.55
Rot. Bonds3

About 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone

1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone (PubChem CID 42595864) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
PubChem CID42595864
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1
InChIInChI=1S/C25H21N3O2/c1-16(29)17-8-2-3-10-20(17)25(30)28-15-13-19-18-9-4-5-11-21(18)27-23(19)24(28)22-12-6-7-14-26-22/h2-12,14,24,27H,13,15H2,1H3/t24-/m0/s1
InChIKeyWUUJRUWBEXPGHK-DEOSSOPVSA-N
XLogP4.55
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
[2-(1H-imidazol-2-yl)phenyl]-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42518462
(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167105943
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 25289535
imidazo[1,2-a]pyridin-2-yl-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 25274067
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45177468
(2,5-dimethylfuran-3-yl)-[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45224689
(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432
(2-methylphenyl)-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92502304

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone?
The IUPAC name of 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone (CID 42595864) is 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone is CC(=O)c1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccn1.
What is the InChIKey of 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone?
The InChIKey is WUUJRUWBEXPGHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16(29)17-8-2-3-10-20(17)25(30)28-15-13-19-18-9-4-5-11-21(18)27-23(19)24(28)22-12-6-7-14-26-22/h2-12,14,24,27H,13,15H2,1H3/t24-/m0/s1.
What are the key properties of 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone?
1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone has a molecular weight of 395.46 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone is sourced from PubChem (CID 42595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).