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

C24H17Cl3N2O — CID 3620243

IUPAC[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N2O/c25-16-8-5-14(6-9-16)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)15-7-10-19(26)20(27)13-15/h1-10,13,23,28H,11-12H2
InChIKeyNZQNWGPVQANWGK-UHFFFAOYSA-N
MW455.77 g/mol
LogP6.92
Rot. Bonds2

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

[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone (PubChem CID 3620243) has the molecular formula C24H17Cl3N2O and a molecular weight of 455.77 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone
PubChem CID3620243
Molecular FormulaC24H17Cl3N2O
Molecular Weight455.77 g/mol
Exact Mass454.04
IUPAC Name[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3N2O/c25-16-8-5-14(6-9-16)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)15-7-10-19(26)20(27)13-15/h1-10,13,23,28H,11-12H2
InChIKeyNZQNWGPVQANWGK-UHFFFAOYSA-N
XLogP6.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.77
LogP ≤ 56.92
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]-(3,4-dichlorophenyl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone (CID 3620243) is [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)c(Cl)c1)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]-(3,4-dichlorophenyl)methanone?
The InChIKey is NZQNWGPVQANWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3N2O/c25-16-8-5-14(6-9-16)23-22-18(17-3-1-2-4-21(17)28-22)11-12-29(23)24(30)15-7-10-19(26)20(27)13-15/h1-10,13,23,28H,11-12H2.
What are the key properties of [1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone?
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3,4-dichlorophenyl)methanone has a molecular weight of 455.77 g/mol, XLogP of 6.92, 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]-(3,4-dichlorophenyl)methanone is sourced from PubChem (CID 3620243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).