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

C24H19ClN2O — CID 46359963

IUPAC[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O/c25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17/h1-13,23,26H,14-15H2
InChIKeyILBXHMLHMLGBPH-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.61
Rot. Bonds2

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

[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (PubChem CID 46359963) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
PubChem CID46359963
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O/c25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17/h1-13,23,26H,14-15H2
InChIKeyILBXHMLHMLGBPH-UHFFFAOYSA-N
XLogP5.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone (CID 46359963) is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone.
What is the SMILES notation for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The canonical SMILES for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
The InChIKey is ILBXHMLHMLGBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c25-18-12-10-16(11-13-18)23-22-20(19-8-4-5-9-21(19)26-22)14-15-27(23)24(28)17-6-2-1-3-7-17/h1-13,23,26H,14-15H2.
What are the key properties of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone?
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone has a molecular weight of 386.88 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone is sourced from PubChem (CID 46359963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).