2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone

C13H17NO2 — CID 116549349

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone
SMILESO=C(c1ccco1)C1CC2CCCCC2N1
InChIInChI=1S/C13H17NO2/c15-13(12-6-3-7-16-12)11-8-9-4-1-2-5-10(9)14-11/h3,6-7,9-11,14H,1-2,4-5,8H2
InChIKeyJBWBCVJYODYGBU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.38
Rot. Bonds2

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone (PubChem CID 116549349) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone
PubChem CID116549349
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone
SMILESO=C(c1ccco1)C1CC2CCCCC2N1
InChIInChI=1S/C13H17NO2/c15-13(12-6-3-7-16-12)11-8-9-4-1-2-5-10(9)14-11/h3,6-7,9-11,14H,1-2,4-5,8H2
InChIKeyJBWBCVJYODYGBU-UHFFFAOYSA-N
XLogP2.38
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl(furan-2-yl)methanone
CID 116586098
N-[1-(furan-2-carbonyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119277089
N-[1-(furan-2-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43705208
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
N-[[3-(hydroxymethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103796363
furan-2-yl(1,2,3,4-tetrahydropyridin-2-yl)methanone
CID 141122677
(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 18604834
(2S)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 57059151
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
N-[(1S)-1-(furan-2-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 81399681
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(4-bromophenyl)ethanone
CID 116549280

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone (CID 116549349) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone is O=C(c1ccco1)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone?
The InChIKey is JBWBCVJYODYGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(12-6-3-7-16-12)11-8-9-4-1-2-5-10(9)14-11/h3,6-7,9-11,14H,1-2,4-5,8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone has a molecular weight of 219.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(furan-2-yl)methanone is sourced from PubChem (CID 116549349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).