2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

C24H21N3O2 — CID 92730510

IUPAC2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1
InChIInChI=1S/C24H21N3O2/c28-22(16-29-18-8-2-1-3-9-18)27-14-12-20-19-10-4-5-11-21(19)26-23(20)24(27)17-7-6-13-25-15-17/h1-11,13,15,24,26H,12,14,16H2/t24-/m0/s1
InChIKeyTXMOHBLTJZBTKA-DEOSSOPVSA-N
MW383.45 g/mol
LogP4.12
Rot. Bonds4

About 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone

2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 92730510) has the molecular formula C24H21N3O2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID92730510
Molecular FormulaC24H21N3O2
Molecular Weight383.45 g/mol
Exact Mass383.16
IUPAC Name2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1
InChIInChI=1S/C24H21N3O2/c28-22(16-29-18-8-2-1-3-9-18)27-14-12-20-19-10-4-5-11-21(19)26-23(20)24(27)17-7-6-13-25-15-17/h1-11,13,15,24,26H,12,14,16H2/t24-/m0/s1
InChIKeyTXMOHBLTJZBTKA-DEOSSOPVSA-N
XLogP4.12
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.12
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-phenoxy-1-[(1R)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 92730511
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
furan-2-yl-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 46359951
2-(4-chlorophenoxy)-N-[2-oxo-2-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]acetamide
CID 42705180
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412
(1R)-N-(3-methylphenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734660
(1R)-N-(3-chlorophenyl)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92734670
[(1R)-1-(3-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-3-ylmethanone
CID 42383850
[(1R)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730529
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 92730510) is 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is O=C(COc1ccccc1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1cccnc1.
What is the InChIKey of 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is TXMOHBLTJZBTKA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21N3O2/c28-22(16-29-18-8-2-1-3-9-18)27-14-12-20-19-10-4-5-11-21(19)26-23(20)24(27)17-7-6-13-25-15-17/h1-11,13,15,24,26H,12,14,16H2/t24-/m0/s1.
What are the key properties of 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 383.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[(1S)-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 92730510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).