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

C26H28FN3O2 — CID 46225208

IUPAC8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIInChI=1S/C26H28FN3O2/c27-18-7-8-23-21(11-18)16(13-28-23)3-2-10-30(19-4-1-5-19)20-12-22-24(32-15-20)9-6-17-14-29-26(31)25(17)22/h6-9,11,13,19-20,28H,1-5,10,12,14-15H2,(H,29,31)
InChIKeyKRRWQWFEECDVMT-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.34
Rot. Bonds6

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

8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46225208) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.

Molecular Properties

Compound Name8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46225208
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIInChI=1S/C26H28FN3O2/c27-18-7-8-23-21(11-18)16(13-28-23)3-2-10-30(19-4-1-5-19)20-12-22-24(32-15-20)9-6-17-14-29-26(31)25(17)22/h6-9,11,13,19-20,28H,1-5,10,12,14-15H2,(H,29,31)
InChIKeyKRRWQWFEECDVMT-UHFFFAOYSA-N
XLogP4.34
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The IUPAC name of 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46225208) is 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.
What is the SMILES notation for 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The canonical SMILES for 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is O=C1NCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3.
What is the InChIKey of 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is KRRWQWFEECDVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c27-18-7-8-23-21(11-18)16(13-28-23)3-2-10-30(19-4-1-5-19)20-12-22-24(32-15-20)9-6-17-14-29-26(31)25(17)22/h6-9,11,13,19-20,28H,1-5,10,12,14-15H2,(H,29,31).
What are the key properties of 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclobutyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 46225208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).