methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate

C20H22N2O2 — CID 69005481

IUPACmethyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CCCCN)c2c1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)16-9-10-17-18(15-7-3-2-4-8-15)14-22(19(17)13-16)12-6-5-11-21/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3
InChIKeyKYBJNQMQQMBJSV-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.83
Rot. Bonds6

About methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate

methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate (PubChem CID 69005481) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
PubChem CID69005481
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccccc3)cn(CCCCN)c2c1
InChIInChI=1S/C20H22N2O2/c1-24-20(23)16-9-10-17-18(15-7-3-2-4-8-15)14-22(19(17)13-16)12-6-5-11-21/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3
InChIKeyKYBJNQMQQMBJSV-UHFFFAOYSA-N
XLogP3.83
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate 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 methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate?
The IUPAC name of methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate (CID 69005481) is methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate.
What is the SMILES notation for methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate?
The canonical SMILES for methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate is COC(=O)c1ccc2c(-c3ccccc3)cn(CCCCN)c2c1.
What is the InChIKey of methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate?
The InChIKey is KYBJNQMQQMBJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-20(23)16-9-10-17-18(15-7-3-2-4-8-15)14-22(19(17)13-16)12-6-5-11-21/h2-4,7-10,13-14H,5-6,11-12,21H2,1H3.
What are the key properties of methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate?
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate is sourced from PubChem (CID 69005481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).