3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile

C25H26N4O — CID 4013028

IUPAC3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C25H26N4O/c1-3-30-23-12-10-19(20-9-7-16(2)28-25(20)23)24-18(6-4-5-13-26)21-14-17(15-27)8-11-22(21)29-24/h7-12,14,29H,3-6,13,26H2,1-2H3
InChIKeyWRLVKUREOPDMHS-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.24
Rot. Bonds7

About 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile

3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile (PubChem CID 4013028) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile
PubChem CID4013028
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)c2ccc(C)nc12
InChIInChI=1S/C25H26N4O/c1-3-30-23-12-10-19(20-9-7-16(2)28-25(20)23)24-18(6-4-5-13-26)21-14-17(15-27)8-11-22(21)29-24/h7-12,14,29H,3-6,13,26H2,1-2H3
InChIKeyWRLVKUREOPDMHS-UHFFFAOYSA-N
XLogP5.24
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile 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 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile (CID 4013028) is 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile is CCOc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)c2ccc(C)nc12.
What is the InChIKey of 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile?
The InChIKey is WRLVKUREOPDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-3-30-23-12-10-19(20-9-7-16(2)28-25(20)23)24-18(6-4-5-13-26)21-14-17(15-27)8-11-22(21)29-24/h7-12,14,29H,3-6,13,26H2,1-2H3.
What are the key properties of 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile has a molecular weight of 398.51 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(8-ethoxy-2-methylquinolin-5-yl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 4013028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).