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

C24H26FN3O2 — CID 46225166

IUPAC8-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C24H26FN3O2/c1-2-28(9-3-4-15-12-26-21-7-6-17(25)10-19(15)21)18-11-20-22(30-14-18)8-5-16-13-27-24(29)23(16)20/h5-8,10,12,18,26H,2-4,9,11,13-14H2,1H3,(H,27,29)
InChIKeyLBJTUHVRXHPERP-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.81
Rot. Bonds6

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

8-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46225166) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 8-[ethyl-[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-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46225166
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name8-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3
InChIInChI=1S/C24H26FN3O2/c1-2-28(9-3-4-15-12-26-21-7-6-17(25)10-19(15)21)18-11-20-22(30-14-18)8-5-16-13-27-24(29)23(16)20/h5-8,10,12,18,26H,2-4,9,11,13-14H2,1H3,(H,27,29)
InChIKeyLBJTUHVRXHPERP-UHFFFAOYSA-N
XLogP3.81
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[ethyl-[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-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46225166) is 8-[ethyl-[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-[ethyl-[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-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NC3.
What is the InChIKey of 8-[ethyl-[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 LBJTUHVRXHPERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-2-28(9-3-4-15-12-26-21-7-6-17(25)10-19(15)21)18-11-20-22(30-14-18)8-5-16-13-27-24(29)23(16)20/h5-8,10,12,18,26H,2-4,9,11,13-14H2,1H3,(H,27,29).
What are the key properties of 8-[ethyl-[3-(5-fluoro-1H-indol-3-yl)propyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[ethyl-[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 407.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[ethyl-[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 46225166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).