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

C25H28FN3O2 — CID 46227770

IUPAC9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C25H28FN3O2/c1-2-29(11-3-4-17-14-28-22-7-6-18(26)12-20(17)22)19-13-21-23(31-15-19)8-5-16-9-10-27-25(30)24(16)21/h5-8,12,14,19,28H,2-4,9-11,13,15H2,1H3,(H,27,30)
InChIKeyGSAFRMKQXDFZBL-UHFFFAOYSA-N
MW421.52 g/mol
LogP3.85
Rot. Bonds6

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

9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 46227770) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.

Molecular Properties

Compound Name9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID46227770
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C25H28FN3O2/c1-2-29(11-3-4-17-14-28-22-7-6-18(26)12-20(17)22)19-13-21-23(31-15-19)8-5-16-9-10-27-25(30)24(16)21/h5-8,12,14,19,28H,2-4,9-11,13,15H2,1H3,(H,27,30)
InChIKeyGSAFRMKQXDFZBL-UHFFFAOYSA-N
XLogP3.85
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The IUPAC name of 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 46227770) is 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one.
What is the SMILES notation for 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The canonical SMILES for 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3.
What is the InChIKey of 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is GSAFRMKQXDFZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-2-29(11-3-4-17-14-28-22-7-6-18(26)12-20(17)22)19-13-21-23(31-15-19)8-5-16-9-10-27-25(30)24(16)21/h5-8,12,14,19,28H,2-4,9-11,13,15H2,1H3,(H,27,30).
What are the key properties of 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 421.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 46227770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).