8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one

C23H24FN3O2 — CID 46225165

IUPAC8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C23H24FN3O2/c1-27(8-2-3-14-11-25-20-6-5-16(24)9-18(14)20)17-10-19-21(29-13-17)7-4-15-12-26-23(28)22(15)19/h4-7,9,11,17,25H,2-3,8,10,12-13H2,1H3,(H,26,28)
InChIKeyXTSOIKPIGSXYHG-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.42
Rot. Bonds5

About 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one

8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46225165) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.

Molecular Properties

Compound Name8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46225165
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C23H24FN3O2/c1-27(8-2-3-14-11-25-20-6-5-16(24)9-18(14)20)17-10-19-21(29-13-17)7-4-15-12-26-23(28)22(15)19/h4-7,9,11,17,25H,2-3,8,10,12-13H2,1H3,(H,26,28)
InChIKeyXTSOIKPIGSXYHG-UHFFFAOYSA-N
XLogP3.42
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The IUPAC name of 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46225165) is 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.
What is the SMILES notation for 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The canonical SMILES for 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3.
What is the InChIKey of 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is XTSOIKPIGSXYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c1-27(8-2-3-14-11-25-20-6-5-16(24)9-18(14)20)17-10-19-21(29-13-17)7-4-15-12-26-23(28)22(15)19/h4-7,9,11,17,25H,2-3,8,10,12-13H2,1H3,(H,26,28).
What are the key properties of 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 393.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(5-fluoro-1H-indol-3-yl)propyl-methylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 46225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).