4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline

C15H12BrN3O2 — CID 79754427

IUPAC4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2c[nH]c3ccccc23)ccc1Br
InChIInChI=1S/C15H12BrN3O2/c16-13-6-5-11(7-15(13)19(20)21)17-8-10-9-18-14-4-2-1-3-12(10)14/h1-7,9,17-18H,8H2
InChIKeyXMNKJCJMIZTMDI-UHFFFAOYSA-N
MW346.18 g/mol
LogP4.45
Rot. Bonds4

About 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline

4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline (PubChem CID 79754427) has the molecular formula C15H12BrN3O2 and a molecular weight of 346.18 g/mol. Its IUPAC name is 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
PubChem CID79754427
Molecular FormulaC15H12BrN3O2
Molecular Weight346.18 g/mol
Exact Mass345.01
IUPAC Name4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline
SMILESO=[N+]([O-])c1cc(NCc2c[nH]c3ccccc23)ccc1Br
InChIInChI=1S/C15H12BrN3O2/c16-13-6-5-11(7-15(13)19(20)21)17-8-10-9-18-14-4-2-1-3-12(10)14/h1-7,9,17-18H,8H2
InChIKeyXMNKJCJMIZTMDI-UHFFFAOYSA-N
XLogP4.45
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 54.45
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-4-bromo-3-nitroaniline
CID 80700535
4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
3-(1H-indol-3-ylmethylamino)benzamide
CID 60680190
3-bromo-N-(1H-indol-3-ylmethyl)-5-methylaniline
CID 107582123
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
2-fluoro-5-(1H-indol-3-ylmethylamino)benzonitrile
CID 62326498
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
4-bromo-N-[(3-chlorophenyl)methyl]-3-nitroaniline
CID 79768308
3-(1H-indol-3-ylmethylamino)-N-methylbenzamide
CID 60681537
N-(1H-indol-3-ylmethyl)-1-benzothiophen-5-amine
CID 60981068
4-bromo-N-(furan-3-ylmethyl)-3-nitroaniline
CID 79768212

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline?
The IUPAC name of 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline (CID 79754427) is 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline?
The canonical SMILES for 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline is O=[N+]([O-])c1cc(NCc2c[nH]c3ccccc23)ccc1Br.
What is the InChIKey of 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline?
The InChIKey is XMNKJCJMIZTMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2/c16-13-6-5-11(7-15(13)19(20)21)17-8-10-9-18-14-4-2-1-3-12(10)14/h1-7,9,17-18H,8H2.
What are the key properties of 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline?
4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline has a molecular weight of 346.18 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1H-indol-3-ylmethyl)-3-nitroaniline is sourced from PubChem (CID 79754427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).