4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline

C20H22BrN3 — CID 155516889

IUPAC4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
SMILESBrc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C20H22BrN3/c21-15-6-8-16(9-7-15)23-11-3-13-24-19-5-2-1-4-17(19)18-10-12-22-14-20(18)24/h1-2,4-9,22-23H,3,10-14H2
InChIKeyWMVGGVCFQLCZBX-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.55
Rot. Bonds5

About 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline

4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline (PubChem CID 155516889) has the molecular formula C20H22BrN3 and a molecular weight of 384.32 g/mol. Its IUPAC name is 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
PubChem CID155516889
Molecular FormulaC20H22BrN3
Molecular Weight384.32 g/mol
Exact Mass383.10
IUPAC Name4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline
SMILESBrc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1
InChIInChI=1S/C20H22BrN3/c21-15-6-8-16(9-7-15)23-11-3-13-24-19-5-2-1-4-17(19)18-10-12-22-14-20(18)24/h1-2,4-9,22-23H,3,10-14H2
InChIKeyWMVGGVCFQLCZBX-UHFFFAOYSA-N
XLogP4.55
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-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 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The IUPAC name of 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline (CID 155516889) is 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline.
What is the SMILES notation for 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The canonical SMILES for 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline is Brc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1.
What is the InChIKey of 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
The InChIKey is WMVGGVCFQLCZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3/c21-15-6-8-16(9-7-15)23-11-3-13-24-19-5-2-1-4-17(19)18-10-12-22-14-20(18)24/h1-2,4-9,22-23H,3,10-14H2.
What are the key properties of 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline?
4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline has a molecular weight of 384.32 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(1,2,3,4-tetrahydropyrido[3,4-b]indol-9-yl)propyl]aniline is sourced from PubChem (CID 155516889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).