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

C26H30FN3O2 — CID 46225261

IUPAC8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C26H30FN3O2/c1-16(2)14-30(9-3-4-17-12-28-23-7-6-19(27)10-21(17)23)20-11-22-24(32-15-20)8-5-18-13-29-26(31)25(18)22/h5-8,10,12,16,20,28H,3-4,9,11,13-15H2,1-2H3,(H,29,31)
InChIKeyIOBJMHIZVYPHEW-UHFFFAOYSA-N
MW435.54 g/mol
LogP4.44
Rot. Bonds7

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

8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46225261) has the molecular formula C26H30FN3O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is 8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-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-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46225261
Molecular FormulaC26H30FN3O2
Molecular Weight435.54 g/mol
Exact Mass435.23
IUPAC Name8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C26H30FN3O2/c1-16(2)14-30(9-3-4-17-12-28-23-7-6-19(27)10-21(17)23)20-11-22-24(32-15-20)8-5-18-13-29-26(31)25(18)22/h5-8,10,12,16,20,28H,3-4,9,11,13-15H2,1-2H3,(H,29,31)
InChIKeyIOBJMHIZVYPHEW-UHFFFAOYSA-N
XLogP4.44
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 ≤ 54.44
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-(2-methylpropyl)amino]-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-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46225261) is 8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-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-(2-methylpropyl)amino]-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-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is CC(C)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-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is IOBJMHIZVYPHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O2/c1-16(2)14-30(9-3-4-17-12-28-23-7-6-19(27)10-21(17)23)20-11-22-24(32-15-20)8-5-18-13-29-26(31)25(18)22/h5-8,10,12,16,20,28H,3-4,9,11,13-15H2,1-2H3,(H,29,31).
What are the key properties of 8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[3-(5-fluoro-1H-indol-3-yl)propyl-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 435.54 g/mol, XLogP of 4.44, 7 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-(2-methylpropyl)amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 46225261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).