propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C12H19NO3 — CID 67173352

IUPACpropyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCCOC(=O)N1CCC2C(=O)CCCC21
InChIInChI=1S/C12H19NO3/c1-2-8-16-12(15)13-7-6-9-10(13)4-3-5-11(9)14/h9-10H,2-8H2,1H3
InChIKeyOWYVAGKMUCQNFK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.98
Rot. Bonds2

About propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 67173352) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID67173352
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namepropyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCCCOC(=O)N1CCC2C(=O)CCCC21
InChIInChI=1S/C12H19NO3/c1-2-8-16-12(15)13-7-6-9-10(13)4-3-5-11(9)14/h9-10H,2-8H2,1H3
InChIKeyOWYVAGKMUCQNFK-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 67232929
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648
2-methylpropyl 2-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 79544850
2-(1-butanoylpiperidin-2-yl)cyclopentan-1-one
CID 79545289
2-methylpropyl 2-(2-oxocyclohexyl)pyrrolidine-1-carboxylate
CID 79545937
2-(1-octanoylpyrrolidin-2-yl)cyclopentan-1-one
CID 79548429
2-(2-oxocyclopentyl)pyrrolidine-1-carboxamide
CID 79544313
2-(1-hexanoylpiperidin-2-yl)cyclohexan-1-one
CID 79553408
ethyl (2S)-2-[(3aR,8aS)-4-oxo-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]propanoate
CID 82017413
2-(1-octanoylpyrrolidin-2-yl)cyclohexan-1-one
CID 79539477
1-(4-aminobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 70163799
2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 82753440

Frequently Asked Questions

What is the IUPAC name of propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 67173352) is propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is CCCOC(=O)N1CCC2C(=O)CCCC21.
What is the InChIKey of propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is OWYVAGKMUCQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-8-16-12(15)13-7-6-9-10(13)4-3-5-11(9)14/h9-10H,2-8H2,1H3.
What are the key properties of propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 67173352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).