(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate

C31H25N3O2 — CID 18846945

IUPAC(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2cccc(OC(=O)CCCc3c(-c4ccc5ccccc5n4)[nH]c4ccccc34)c2n1
InChIInChI=1S/C31H25N3O2/c1-20-16-17-22-9-6-14-28(30(22)32-20)36-29(35)15-7-11-24-23-10-3-5-13-26(23)34-31(24)27-19-18-21-8-2-4-12-25(21)33-27/h2-6,8-10,12-14,16-19,34H,7,11,15H2,1H3
InChIKeyKSWCGHDCWAUHOW-UHFFFAOYSA-N
MW471.56 g/mol
LogP7.17
Rot. Bonds6

About (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate

(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate (PubChem CID 18846945) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate
PubChem CID18846945
Molecular FormulaC31H25N3O2
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate
SMILESCc1ccc2cccc(OC(=O)CCCc3c(-c4ccc5ccccc5n4)[nH]c4ccccc34)c2n1
InChIInChI=1S/C31H25N3O2/c1-20-16-17-22-9-6-14-28(30(22)32-20)36-29(35)15-7-11-24-23-10-3-5-13-26(23)34-31(24)27-19-18-21-8-2-4-12-25(21)33-27/h2-6,8-10,12-14,16-19,34H,7,11,15H2,1H3
InChIKeyKSWCGHDCWAUHOW-UHFFFAOYSA-N
XLogP7.17
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate 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 (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The IUPAC name of (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate (CID 18846945) is (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate is Cc1ccc2cccc(OC(=O)CCCc3c(-c4ccc5ccccc5n4)[nH]c4ccccc34)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate?
The InChIKey is KSWCGHDCWAUHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O2/c1-20-16-17-22-9-6-14-28(30(22)32-20)36-29(35)15-7-11-24-23-10-3-5-13-26(23)34-31(24)27-19-18-21-8-2-4-12-25(21)33-27/h2-6,8-10,12-14,16-19,34H,7,11,15H2,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate?
(2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate has a molecular weight of 471.56 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-(2-quinolin-2-yl-1H-indol-3-yl)butanoate is sourced from PubChem (CID 18846945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).