1-[(4-bromophenyl)methyl]-6-nitroindole

C15H11BrN2O2 — CID 116621093

IUPAC1-[(4-bromophenyl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C15H11BrN2O2/c16-13-4-1-11(2-5-13)10-17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-9H,10H2
InChIKeyOUZXDSPTUVPJAA-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.36
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-6-nitroindole

1-[(4-bromophenyl)methyl]-6-nitroindole (PubChem CID 116621093) has the molecular formula C15H11BrN2O2 and a molecular weight of 331.17 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-6-nitroindole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-6-nitroindole
PubChem CID116621093
Molecular FormulaC15H11BrN2O2
Molecular Weight331.17 g/mol
Exact Mass330.00
IUPAC Name1-[(4-bromophenyl)methyl]-6-nitroindole
SMILESO=[N+]([O-])c1ccc2ccn(Cc3ccc(Br)cc3)c2c1
InChIInChI=1S/C15H11BrN2O2/c16-13-4-1-11(2-5-13)10-17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-9H,10H2
InChIKeyOUZXDSPTUVPJAA-UHFFFAOYSA-N
XLogP4.36
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.36
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-[(4-bromophenyl)methyl]-6-nitroindole 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

[4-[(6-nitroindol-1-yl)methyl]phenyl]methanol
CID 116621083
6-chloro-1-[(4-nitrophenyl)methyl]indole
CID 116620550
1-[(4-bromo-2-fluorophenyl)methyl]-6-nitroindole
CID 116620983
1-[(3-chloro-4-fluorophenyl)methyl]-6-nitroindole
CID 103041484
1-[(3-bromothiophen-2-yl)methyl]-6-nitroindole
CID 116621070
1-[(3-methylphenyl)methyl]-6-nitroindole
CID 116620954
1-[(1-methylpyrazol-4-yl)methyl]-6-nitroindole
CID 116620956
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
[1-[(4-nitrophenyl)methyl]indol-6-yl] acetate
CID 174506906
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
1-but-2-ynyl-6-nitroindole
CID 116620986

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-6-nitroindole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-6-nitroindole (CID 116621093) is 1-[(4-bromophenyl)methyl]-6-nitroindole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-6-nitroindole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-6-nitroindole is O=[N+]([O-])c1ccc2ccn(Cc3ccc(Br)cc3)c2c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-6-nitroindole?
The InChIKey is OUZXDSPTUVPJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2/c16-13-4-1-11(2-5-13)10-17-8-7-12-3-6-14(18(19)20)9-15(12)17/h1-9H,10H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-6-nitroindole?
1-[(4-bromophenyl)methyl]-6-nitroindole has a molecular weight of 331.17 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-6-nitroindole is sourced from PubChem (CID 116621093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).