8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one

C23H24FN3O2 — CID 46225310

IUPAC8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3
InChIInChI=1S/C23H24FN3O2/c24-16-5-6-20-18(9-16)14(11-26-20)3-1-2-8-25-17-10-19-21(29-13-17)7-4-15-12-27-23(28)22(15)19/h4-7,9,11,17,25-26H,1-3,8,10,12-13H2,(H,27,28)
InChIKeySDTOSYQWYBTBGQ-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.47
Rot. Bonds6

About 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one

8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46225310) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.

Molecular Properties

Compound Name8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46225310
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3
InChIInChI=1S/C23H24FN3O2/c24-16-5-6-20-18(9-16)14(11-26-20)3-1-2-8-25-17-10-19-21(29-13-17)7-4-15-12-27-23(28)22(15)19/h4-7,9,11,17,25-26H,1-3,8,10,12-13H2,(H,27,28)
InChIKeySDTOSYQWYBTBGQ-UHFFFAOYSA-N
XLogP3.47
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The IUPAC name of 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46225310) is 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.
What is the SMILES notation for 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The canonical SMILES for 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is O=C1NCc2ccc3c(c21)CC(NCCCCc1c[nH]c2ccc(F)cc12)CO3.
What is the InChIKey of 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is SDTOSYQWYBTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-16-5-6-20-18(9-16)14(11-26-20)3-1-2-8-25-17-10-19-21(29-13-17)7-4-15-12-27-23(28)22(15)19/h4-7,9,11,17,25-26H,1-3,8,10,12-13H2,(H,27,28).
What are the key properties of 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 393.46 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(5-fluoro-1H-indol-3-yl)butylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 46225310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).