3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

C25H19N3O — CID 25289535

IUPAC3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C25H19N3O/c29-23(14-13-18-8-2-1-3-9-18)28-17-15-20-19-10-4-5-11-21(19)27-24(20)25(28)22-12-6-7-16-26-22/h1-12,16,25,27H,15,17H2/t25-/m1/s1
InChIKeyDDXFGWGXYOXIKS-RUZDIDTESA-N
MW377.45 g/mol
LogP4.09
Rot. Bonds1

About 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one (PubChem CID 25289535) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
PubChem CID25289535
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1
InChIInChI=1S/C25H19N3O/c29-23(14-13-18-8-2-1-3-9-18)28-17-15-20-19-10-4-5-11-21(19)27-24(20)25(28)22-12-6-7-16-26-22/h1-12,16,25,27H,15,17H2/t25-/m1/s1
InChIKeyDDXFGWGXYOXIKS-RUZDIDTESA-N
XLogP4.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
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
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
(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
[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
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
(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432
2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 92730510
2-phenoxy-1-[(1R)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 92730511

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The IUPAC name of 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) is 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The canonical SMILES for 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is O=C(C#Cc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@H]1c1ccccn1.
What is the InChIKey of 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
The InChIKey is DDXFGWGXYOXIKS-RUZDIDTESA-N. The full InChI is InChI=1S/C25H19N3O/c29-23(14-13-18-8-2-1-3-9-18)28-17-15-20-19-10-4-5-11-21(19)27-24(20)25(28)22-12-6-7-16-26-22/h1-12,16,25,27H,15,17H2/t25-/m1/s1.
What are the key properties of 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one?
3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one has a molecular weight of 377.45 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one is sourced from PubChem (CID 25289535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).