4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine

C19H20N2O2 — CID 5008569

IUPAC4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c20-10-4-3-6-15-14-5-1-2-7-16(14)21-19(15)13-8-9-17-18(11-13)23-12-22-17/h1-2,5,7-9,11,21H,3-4,6,10,12,20H2
InChIKeyRERGQFRAYXPTKH-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.85
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine (PubChem CID 5008569) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
PubChem CID5008569
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine
SMILESNCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c20-10-4-3-6-15-14-5-1-2-7-16(14)21-19(15)13-8-9-17-18(11-13)23-12-22-17/h1-2,5,7-9,11,21H,3-4,6,10,12,20H2
InChIKeyRERGQFRAYXPTKH-UHFFFAOYSA-N
XLogP3.85
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine 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-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 3575438
4-[2-(1,3-benzodioxol-5-yl)-7-fluoro-1H-indol-3-yl]butan-1-amine
CID 3270834
4-[2-(1,3-benzodioxol-5-yl)-5-phenylmethoxy-1H-indol-3-yl]butan-1-amine
CID 5012235
4-[2-(1,3-benzodioxol-5-yl)-5-ethoxy-1H-indol-3-yl]butan-1-amine
CID 3605261
4-[2-(4-fluorophenyl)-1H-indol-3-yl]butan-1-amine
CID 3946658
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 4017312
4-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline
CID 3484514
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
4-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1H-indol-3-yl]butan-1-amine
CID 3565408
3-[2-(3,5-dimethylphenyl)-1H-indol-3-yl]propan-1-amine
CID 67663685
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296
4-[6,7-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-3-yl]butan-1-amine
CID 4537505

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine (CID 5008569) is 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine is NCCCCc1c(-c2ccc3c(c2)OCO3)[nH]c2ccccc12.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine?
The InChIKey is RERGQFRAYXPTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c20-10-4-3-6-15-14-5-1-2-7-16(14)21-19(15)13-8-9-17-18(11-13)23-12-22-17/h1-2,5,7-9,11,21H,3-4,6,10,12,20H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine has a molecular weight of 308.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 5008569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).