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

C21H22N2O — CID 92730348

IUPAC1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O/c1-2-8-19(24)23-14-13-17-16-11-6-7-12-18(16)22-20(17)21(23)15-9-4-3-5-10-15/h3-7,9-12,21-22H,2,8,13-14H2,1H3/t21-/m0/s1
InChIKeyGSWKAVYSENRQSD-NRFANRHFSA-N
MW318.42 g/mol
LogP4.44
Rot. Bonds3

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

1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 92730348) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
PubChem CID92730348
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22N2O/c1-2-8-19(24)23-14-13-17-16-11-6-7-12-18(16)22-20(17)21(23)15-9-4-3-5-10-15/h3-7,9-12,21-22H,2,8,13-14H2,1H3/t21-/m0/s1
InChIKeyGSWKAVYSENRQSD-NRFANRHFSA-N
XLogP4.44
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
methyl 4-(2-hexanoyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)benzoate
CID 126738731
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
2-(4-methylpiperazin-1-yl)-1-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone;dihydrochloride
CID 21156229
1-[(1S)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730422
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
N-[3-[(1S)-1-(3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]acetamide
CID 42286089
[4-(dimethylamino)phenyl]-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 25217359
(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl) acetate
CID 67696379

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The IUPAC name of 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 92730348) is 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.
What is the SMILES notation for 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The canonical SMILES for 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The InChIKey is GSWKAVYSENRQSD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-8-19(24)23-14-13-17-16-11-6-7-12-18(16)22-20(17)21(23)15-9-4-3-5-10-15/h3-7,9-12,21-22H,2,8,13-14H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 318.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 92730348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).