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

C19H17ClN2O — CID 10496241

IUPAC1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-12(23)22-11-10-16-15-4-2-3-5-17(15)21-18(16)19(22)13-6-8-14(20)9-7-13/h2-9,19,21H,10-11H2,1H3
InChIKeyOPTVLYVLLNEJFF-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.32
Rot. Bonds1

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

1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (PubChem CID 10496241) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
PubChem CID10496241
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
SMILESCC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClN2O/c1-12(23)22-11-10-16-15-4-2-3-5-17(15)21-18(16)19(22)13-6-8-14(20)9-7-13/h2-9,19,21H,10-11H2,1H3
InChIKeyOPTVLYVLLNEJFF-UHFFFAOYSA-N
XLogP4.32
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.32
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

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Org27569
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1-(4-{[2-(6-chloro-1H-indazol-3-yl)-1H-indol-5-yl]methyl}piperazin-1-yl)ethan-1-one
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2-acetyl-8-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
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Phenyl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
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1-(4-Benzyl-piperazin-1-yl)-3-[5-chloro-2-(4-chloro-phenyl)-1-methyl-1H-indol-3-yl]-propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone (CID 10496241) is 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is CC(=O)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
The InChIKey is OPTVLYVLLNEJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-12(23)22-11-10-16-15-4-2-3-5-17(15)21-18(16)19(22)13-6-8-14(20)9-7-13/h2-9,19,21H,10-11H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone?
1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone has a molecular weight of 324.81 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone is sourced from PubChem (CID 10496241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).