2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone

C14H21NO — CID 71930077

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone
SMILESO=C(C1CC=CC1)N1CCC2CCCCC21
InChIInChI=1S/C14H21NO/c16-14(12-6-1-2-7-12)15-10-9-11-5-3-4-8-13(11)15/h1-2,11-13H,3-10H2
InChIKeyQCBVNZPXMGZBJL-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.74
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone (PubChem CID 71930077) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone
PubChem CID71930077
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone
SMILESO=C(C1CC=CC1)N1CCC2CCCCC21
InChIInChI=1S/C14H21NO/c16-14(12-6-1-2-7-12)15-10-9-11-5-3-4-8-13(11)15/h1-2,11-13H,3-10H2
InChIKeyQCBVNZPXMGZBJL-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone (CID 71930077) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone is O=C(C1CC=CC1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone?
The InChIKey is QCBVNZPXMGZBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c16-14(12-6-1-2-7-12)15-10-9-11-5-3-4-8-13(11)15/h1-2,11-13H,3-10H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone has a molecular weight of 219.33 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl(cyclopent-3-en-1-yl)methanone is sourced from PubChem (CID 71930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).