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

C26H30FN3O2 — CID 46227762

IUPAC9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C26H30FN3O2/c1-2-11-30(12-3-4-18-15-29-23-7-6-19(27)13-21(18)23)20-14-22-24(32-16-20)8-5-17-9-10-28-26(31)25(17)22/h5-8,13,15,20,29H,2-4,9-12,14,16H2,1H3,(H,28,31)
InChIKeyLMUXZZKASYSVCQ-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.24
Rot. Bonds7

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

9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (PubChem CID 46227762) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-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-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
PubChem CID46227762
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one
SMILESCCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIInChI=1S/C26H30FN3O2/c1-2-11-30(12-3-4-18-15-29-23-7-6-19(27)13-21(18)23)20-14-22-24(32-16-20)8-5-17-9-10-28-26(31)25(17)22/h5-8,13,15,20,29H,2-4,9-12,14,16H2,1H3,(H,28,31)
InChIKeyLMUXZZKASYSVCQ-UHFFFAOYSA-N
XLogP4.24
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-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-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one (CID 46227762) is 9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-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-propylamino]-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-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3.
What is the InChIKey of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
The InChIKey is LMUXZZKASYSVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-2-11-30(12-3-4-18-15-29-23-7-6-19(27)13-21(18)23)20-14-22-24(32-16-20)8-5-17-9-10-28-26(31)25(17)22/h5-8,13,15,20,29H,2-4,9-12,14,16H2,1H3,(H,28,31).
What are the key properties of 9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one?
9-[3-(5-fluoro-1H-indol-3-yl)propyl-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one has a molecular weight of 435.54 g/mol, XLogP of 4.24, 7 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-propylamino]-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-1-one is sourced from PubChem (CID 46227762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).