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

C27H30FN3O2 — CID 46224739

IUPAC8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIInChI=1S/C27H30FN3O2/c28-20-7-8-24-22(11-20)18(13-29-24)3-1-2-10-31(15-17-4-5-17)21-12-23-25(33-16-21)9-6-19-14-30-27(32)26(19)23/h6-9,11,13,17,21,29H,1-5,10,12,14-16H2,(H,30,32)
InChIKeyUTCHHJRKMDMXSK-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.59
Rot. Bonds8

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

8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (PubChem CID 46224739) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.

Molecular Properties

Compound Name8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
PubChem CID46224739
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
SMILESO=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIInChI=1S/C27H30FN3O2/c28-20-7-8-24-22(11-20)18(13-29-24)3-1-2-10-31(15-17-4-5-17)21-12-23-25(33-16-21)9-6-19-14-30-27(32)26(19)23/h6-9,11,13,17,21,29H,1-5,10,12,14-16H2,(H,30,32)
InChIKeyUTCHHJRKMDMXSK-UHFFFAOYSA-N
XLogP4.59
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
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-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The IUPAC name of 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one (CID 46224739) is 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one.
What is the SMILES notation for 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The canonical SMILES for 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is O=C1NCc2ccc3c(c21)CC(N(CCCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3.
What is the InChIKey of 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
The InChIKey is UTCHHJRKMDMXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-20-7-8-24-22(11-20)18(13-29-24)3-1-2-10-31(15-17-4-5-17)21-12-23-25(33-16-21)9-6-19-14-30-27(32)26(19)23/h6-9,11,13,17,21,29H,1-5,10,12,14-16H2,(H,30,32).
What are the key properties of 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one?
8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclopropylmethyl-[4-(5-fluoro-1H-indol-3-yl)butyl]amino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one is sourced from PubChem (CID 46224739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).