9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one

C24H26FN3O2 — CID 46227757

IUPAC9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C24H26FN3O2/c1-28(10-2-3-16-13-27-21-6-5-17(25)11-19(16)21)18-12-20-22(30-14-18)7-4-15-8-9-26-24(29)23(15)20/h4-7,11,13,18,27H,2-3,8-10,12,14H2,1H3,(H,26,29)
InChIKeyKMLCAXOEHCQJRO-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.46
Rot. Bonds5

About 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one

9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 46227757) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID46227757
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C24H26FN3O2/c1-28(10-2-3-16-13-27-21-6-5-17(25)11-19(16)21)18-12-20-22(30-14-18)7-4-15-8-9-26-24(29)23(15)20/h4-7,11,13,18,27H,2-3,8-10,12,14H2,1H3,(H,26,29)
InChIKeyKMLCAXOEHCQJRO-UHFFFAOYSA-N
XLogP3.46
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one 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 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 46227757) is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3.
What is the InChIKey of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is KMLCAXOEHCQJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-28(10-2-3-16-13-27-21-6-5-17(25)11-19(16)21)18-12-20-22(30-14-18)7-4-15-8-9-26-24(29)23(15)20/h4-7,11,13,18,27H,2-3,8-10,12,14H2,1H3,(H,26,29).
What are the key properties of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 407.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 46227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).