2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline

C17H16BrN3O3 — CID 24850653

IUPAC2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
SMILESCOc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3Br)c2c1
InChIInChI=1S/C17H16BrN3O3/c1-24-13-3-5-16-14(9-13)11(10-20-16)6-7-19-17-4-2-12(21(22)23)8-15(17)18/h2-5,8-10,19-20H,6-7H2,1H3
InChIKeyPMDOZVWKSILHNM-UHFFFAOYSA-N
MW390.24 g/mol
LogP4.50
Rot. Bonds6

About 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline

2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline (PubChem CID 24850653) has the molecular formula C17H16BrN3O3 and a molecular weight of 390.24 g/mol. Its IUPAC name is 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
PubChem CID24850653
Molecular FormulaC17H16BrN3O3
Molecular Weight390.24 g/mol
Exact Mass389.04
IUPAC Name2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
SMILESCOc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3Br)c2c1
InChIInChI=1S/C17H16BrN3O3/c1-24-13-3-5-16-14(9-13)11(10-20-16)6-7-19-17-4-2-12(21(22)23)8-15(17)18/h2-5,8-10,19-20H,6-7H2,1H3
InChIKeyPMDOZVWKSILHNM-UHFFFAOYSA-N
XLogP4.50
TPSA80.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.24
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline 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

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
2-dimethylphosphoryl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]aniline
CID 167890692
4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]benzene-1,2-dicarbonitrile
CID 24850006
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
1-(2-bromophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17171258
N,N-diethyl-2-(5-methoxy-1H-indol-3-yl)ethanamine;2,4,6-trinitrophenol
CID 90472876
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
2-bromo-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 43742233
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline (CID 24850653) is 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline is COc1ccc2[nH]cc(CCNc3ccc([N+](=O)[O-])cc3Br)c2c1.
What is the InChIKey of 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline?
The InChIKey is PMDOZVWKSILHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O3/c1-24-13-3-5-16-14(9-13)11(10-20-16)6-7-19-17-4-2-12(21(22)23)8-15(17)18/h2-5,8-10,19-20H,6-7H2,1H3.
What are the key properties of 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline?
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline has a molecular weight of 390.24 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 24850653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).