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

C24H18BrClN2O — CID 22582711

IUPAC(4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN2O/c25-17-9-5-16(6-10-17)24(29)28-14-13-20-19-3-1-2-4-21(19)27-22(20)23(28)15-7-11-18(26)12-8-15/h1-12,23,27H,13-14H2
InChIKeyDWSRFXPACOABMW-UHFFFAOYSA-N
MW465.78 g/mol
LogP6.37
Rot. Bonds2

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

(4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 22582711) has the molecular formula C24H18BrClN2O and a molecular weight of 465.78 g/mol. Its IUPAC name is (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID22582711
Molecular FormulaC24H18BrClN2O
Molecular Weight465.78 g/mol
Exact Mass464.03
IUPAC Name(4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H18BrClN2O/c25-17-9-5-16(6-10-17)24(29)28-14-13-20-19-3-1-2-4-21(19)27-22(20)23(28)15-7-11-18(26)12-8-15/h1-12,23,27H,13-14H2
InChIKeyDWSRFXPACOABMW-UHFFFAOYSA-N
XLogP6.37
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.78
LogP ≤ 56.37
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 (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 22582711) is (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is O=C(c1ccc(Br)cc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1.
What is the InChIKey of (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is DWSRFXPACOABMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN2O/c25-17-9-5-16(6-10-17)24(29)28-14-13-20-19-3-1-2-4-21(19)27-22(20)23(28)15-7-11-18(26)12-8-15/h1-12,23,27H,13-14H2.
What are the key properties of (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 465.78 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 22582711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).