1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole

C15H10BrClN2O2 — CID 116620686

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
SMILESO=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C15H10BrClN2O2/c16-14-8-13(19(20)21)4-2-11(14)9-18-6-5-10-1-3-12(17)7-15(10)18/h1-8H,9H2
InChIKeyYKZURPFTLBNVNI-UHFFFAOYSA-N
MW365.61 g/mol
LogP5.01
Rot. Bonds3

About 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole

1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole (PubChem CID 116620686) has the molecular formula C15H10BrClN2O2 and a molecular weight of 365.61 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
PubChem CID116620686
Molecular FormulaC15H10BrClN2O2
Molecular Weight365.61 g/mol
Exact Mass363.96
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
SMILESO=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)c(Br)c1
InChIInChI=1S/C15H10BrClN2O2/c16-14-8-13(19(20)21)4-2-11(14)9-18-6-5-10-1-3-12(17)7-15(10)18/h1-8H,9H2
InChIKeyYKZURPFTLBNVNI-UHFFFAOYSA-N
XLogP5.01
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole 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

6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
1-[(4-bromophenyl)methyl]-6-nitroindole
CID 116621093
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
CID 116621070
6-chloro-1-[(4-chloro-2-fluorophenyl)methyl]indole
CID 114859541
5-bromo-1-[(4-chloro-2-nitrophenyl)methyl]indole
CID 116619539
[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66425169
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole (CID 116620686) is 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole is O=[N+]([O-])c1ccc(Cn2ccc3ccc(Cl)cc32)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole?
The InChIKey is YKZURPFTLBNVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClN2O2/c16-14-8-13(19(20)21)4-2-11(14)9-18-6-5-10-1-3-12(17)7-15(10)18/h1-8H,9H2.
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole?
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole has a molecular weight of 365.61 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole is sourced from PubChem (CID 116620686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).