2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole

C31H24BrClN2 — CID 175008768

IUPAC2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole
SMILESClc1ccccc1C1(Br)c2c(c3ccccc3n2Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C31H24BrClN2/c32-31(27-16-8-9-17-28(27)33)30-26(19-20-34(31)21-23-11-3-1-4-12-23)25-15-7-10-18-29(25)35(30)22-24-13-5-2-6-14-24/h1-20H,21-22H2
InChIKeyOPBRTRLXLSDMHR-UHFFFAOYSA-N
MW539.90 g/mol
LogP8.43
Rot. Bonds5

About 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole

2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole (PubChem CID 175008768) has the molecular formula C31H24BrClN2 and a molecular weight of 539.90 g/mol. Its IUPAC name is 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole
PubChem CID175008768
Molecular FormulaC31H24BrClN2
Molecular Weight539.90 g/mol
Exact Mass538.08
IUPAC Name2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole
SMILESClc1ccccc1C1(Br)c2c(c3ccccc3n2Cc2ccccc2)C=CN1Cc1ccccc1
InChIInChI=1S/C31H24BrClN2/c32-31(27-16-8-9-17-28(27)33)30-26(19-20-34(31)21-23-11-3-1-4-12-23)25-15-7-10-18-29(25)35(30)22-24-13-5-2-6-14-24/h1-20H,21-22H2
InChIKeyOPBRTRLXLSDMHR-UHFFFAOYSA-N
XLogP8.43
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,9-dibenzyl-1H-pyrido[3,4-b]indole;hydrobromide
CID 67320764
9-[(4-chlorophenyl)methyl]carbazole
CID 15206746
9-benzyl-3-chlorocarbazol-4-ol
CID 18671656
1-benzylindole-2,3-diamine
CID 142192316
1-benzyl-3,1-benzoxazine-2,4-dione
CID 520756
9-benzyl-2-bromocarbazole
CID 123133636
1,2-dibenzyl-9-[(4-fluorophenyl)methyl]-1H-pyrido[3,4-b]indole
CID 160648476
5-benzyl-8-chlorophenanthridin-6-one
CID 71506154
9-[[3-(carbazol-9-ylmethyl)phenyl]methyl]carbazole
CID 67781407
6-benzyl-[1]benzofuro[2,3-b]indole
CID 102518263
N,10-dibenzylacridin-9-imine
CID 71402054
1-benzyl-3-[4-(1-benzyl-2-phenylindol-3-yl)phenyl]-2-phenylindole
CID 86235085

Frequently Asked Questions

What is the IUPAC name of 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole?
The IUPAC name of 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole (CID 175008768) is 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole.
What is the SMILES notation for 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole?
The canonical SMILES for 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole is Clc1ccccc1C1(Br)c2c(c3ccccc3n2Cc2ccccc2)C=CN1Cc1ccccc1.
What is the InChIKey of 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole?
The InChIKey is OPBRTRLXLSDMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrClN2/c32-31(27-16-8-9-17-28(27)33)30-26(19-20-34(31)21-23-11-3-1-4-12-23)25-15-7-10-18-29(25)35(30)22-24-13-5-2-6-14-24/h1-20H,21-22H2.
What are the key properties of 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole?
2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole has a molecular weight of 539.90 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dibenzyl-1-bromo-1-(2-chlorophenyl)pyrido[3,4-b]indole is sourced from PubChem (CID 175008768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).