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

C16H25NO — CID 106655108

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CC2CCCCC2N1
InChIInChI=1S/C16H25NO/c18-16(12-7-3-1-2-4-8-12)15-11-13-9-5-6-10-14(13)17-15/h7,13-15,17H,1-6,8-11H2
InChIKeyPXVYBRHUWIZMOG-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.37
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone (PubChem CID 106655108) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone
PubChem CID106655108
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)C1CC2CCCCC2N1
InChIInChI=1S/C16H25NO/c18-16(12-7-3-1-2-4-8-12)15-11-13-9-5-6-10-14(13)17-15/h7,13-15,17H,1-6,8-11H2
InChIKeyPXVYBRHUWIZMOG-UHFFFAOYSA-N
XLogP3.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone (CID 106655108) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone is O=C(C1=CCCCCC1)C1CC2CCCCC2N1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone?
The InChIKey is PXVYBRHUWIZMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c18-16(12-7-3-1-2-4-8-12)15-11-13-9-5-6-10-14(13)17-15/h7,13-15,17H,1-6,8-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(cyclohepten-1-yl)methanone has a molecular weight of 247.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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(cyclohepten-1-yl)methanone is sourced from PubChem (CID 106655108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).