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

C22H21F2N3O2 — CID 69072143

IUPAC8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2c(F)cc(F)cc12)CO3
InChIInChI=1S/C22H21F2N3O2/c23-14-6-16-12(9-26-21(16)18(24)7-14)2-1-5-25-15-8-17-19(29-11-15)4-3-13-10-27-22(28)20(13)17/h3-4,6-7,9,15,25-26H,1-2,5,8,10-11H2,(H,27,28)
InChIKeyYIMNZHGOFMHMRR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.22
Rot. Bonds5

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

8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 69072143) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.

Molecular Properties

Compound Name8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID69072143
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2c(F)cc(F)cc12)CO3
InChIInChI=1S/C22H21F2N3O2/c23-14-6-16-12(9-26-21(16)18(24)7-14)2-1-5-25-15-8-17-19(29-11-15)4-3-13-10-27-22(28)20(13)17/h3-4,6-7,9,15,25-26H,1-2,5,8,10-11H2,(H,27,28)
InChIKeyYIMNZHGOFMHMRR-UHFFFAOYSA-N
XLogP3.22
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.22
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-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The IUPAC name of 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 69072143) is 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.
What is the SMILES notation for 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The canonical SMILES for 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is O=C1NCc2ccc3c(c21)CC(NCCCc1c[nH]c2c(F)cc(F)cc12)CO3.
What is the InChIKey of 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is YIMNZHGOFMHMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c23-14-6-16-12(9-26-21(16)18(24)7-14)2-1-5-25-15-8-17-19(29-11-15)4-3-13-10-27-22(28)20(13)17/h3-4,6-7,9,15,25-26H,1-2,5,8,10-11H2,(H,27,28).
What are the key properties of 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 397.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 69072143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).