(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one

C15H17NO3 — CID 15461724

IUPAC(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESO=C1C[C@@]2(c3ccc4c(c3)OCO4)CCCC[C@H]2N1
InChIInChI=1S/C15H17NO3/c17-14-8-15(6-2-1-3-13(15)16-14)10-4-5-11-12(7-10)19-9-18-11/h4-5,7,13H,1-3,6,8-9H2,(H,16,17)/t13-,15-/m1/s1
InChIKeyOPGUOIIUAHEKKQ-UKRRQHHQSA-N
MW259.31 g/mol
LogP2.12
Rot. Bonds1

About (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one

(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one (PubChem CID 15461724) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
PubChem CID15461724
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one
SMILESO=C1C[C@@]2(c3ccc4c(c3)OCO4)CCCC[C@H]2N1
InChIInChI=1S/C15H17NO3/c17-14-8-15(6-2-1-3-13(15)16-14)10-4-5-11-12(7-10)19-9-18-11/h4-5,7,13H,1-3,6,8-9H2,(H,16,17)/t13-,15-/m1/s1
InChIKeyOPGUOIIUAHEKKQ-UKRRQHHQSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-benzodioxol-5-yl)-4-methylpiperidine-2,6-dione
CID 63156117
(3aS,7aS)-3a-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 134960354
(2R)-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-oxopyrrolidine-2-carboxamide
CID 127615822
3-(1,3-benzodioxol-5-yl)-3-methylpiperidine
CID 82285836
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
2-(1,3-benzodioxol-5-yl)spiro[3.6]decan-2-amine
CID 65007449
5-(1-methylcyclobutyl)-1,3-benzodioxole
CID 130983520
(3S)-3-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylamino]oxolan-2-one
CID 95624542
3-(1,3-benzodioxol-5-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171960077
3-(aminomethyl)-3-(1,3-benzodioxol-5-yl)cyclobutan-1-one
CID 64905844
1-[1-(1,3-benzodioxol-5-yl)cyclohexyl]piperidine
CID 165360308
2-[(1R)-1-(1,3-benzodioxol-5-yl)-2-oxocyclohexyl]acetaldehyde
CID 102503354

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The IUPAC name of (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one (CID 15461724) is (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one.
What is the SMILES notation for (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The canonical SMILES for (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one is O=C1C[C@@]2(c3ccc4c(c3)OCO4)CCCC[C@H]2N1.
What is the InChIKey of (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one?
The InChIKey is OPGUOIIUAHEKKQ-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H17NO3/c17-14-8-15(6-2-1-3-13(15)16-14)10-4-5-11-12(7-10)19-9-18-11/h4-5,7,13H,1-3,6,8-9H2,(H,16,17)/t13-,15-/m1/s1.
What are the key properties of (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one?
(3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3a-(1,3-benzodioxol-5-yl)-3,4,5,6,7,7a-hexahydro-1H-indol-2-one is sourced from PubChem (CID 15461724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).