N-[3-(3-bromoindol-1-yl)propyl]aniline

C17H17BrN2 — CID 63506327

IUPACN-[3-(3-bromoindol-1-yl)propyl]aniline
SMILESBrc1cn(CCCNc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17BrN2/c18-16-13-20(17-10-5-4-9-15(16)17)12-6-11-19-14-7-2-1-3-8-14/h1-5,7-10,13,19H,6,11-12H2
InChIKeyXFBGLFIHFWTNAI-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.91
Rot. Bonds5

About N-[3-(3-bromoindol-1-yl)propyl]aniline

N-[3-(3-bromoindol-1-yl)propyl]aniline (PubChem CID 63506327) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[3-(3-bromoindol-1-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(3-bromoindol-1-yl)propyl]aniline
PubChem CID63506327
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC NameN-[3-(3-bromoindol-1-yl)propyl]aniline
SMILESBrc1cn(CCCNc2ccccc2)c2ccccc12
InChIInChI=1S/C17H17BrN2/c18-16-13-20(17-10-5-4-9-15(16)17)12-6-11-19-14-7-2-1-3-8-14/h1-5,7-10,13,19H,6,11-12H2
InChIKeyXFBGLFIHFWTNAI-UHFFFAOYSA-N
XLogP4.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-(3-bromoindol-1-yl)propyl]aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromoindol-1-yl)propyl]aniline?
The IUPAC name of N-[3-(3-bromoindol-1-yl)propyl]aniline (CID 63506327) is N-[3-(3-bromoindol-1-yl)propyl]aniline.
What is the SMILES notation for N-[3-(3-bromoindol-1-yl)propyl]aniline?
The canonical SMILES for N-[3-(3-bromoindol-1-yl)propyl]aniline is Brc1cn(CCCNc2ccccc2)c2ccccc12.
What is the InChIKey of N-[3-(3-bromoindol-1-yl)propyl]aniline?
The InChIKey is XFBGLFIHFWTNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c18-16-13-20(17-10-5-4-9-15(16)17)12-6-11-19-14-7-2-1-3-8-14/h1-5,7-10,13,19H,6,11-12H2.
What are the key properties of N-[3-(3-bromoindol-1-yl)propyl]aniline?
N-[3-(3-bromoindol-1-yl)propyl]aniline has a molecular weight of 329.24 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromoindol-1-yl)propyl]aniline is sourced from PubChem (CID 63506327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).