1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one

C17H23NO — CID 71490768

IUPAC1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C17H23NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3
InChIKeyFONBNIQORWFLTL-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.61
Rot. Bonds2

About 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one

1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one (PubChem CID 71490768) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one.

Molecular Properties

Compound Name1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
PubChem CID71490768
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one
SMILESCC1(C)C(=O)N(Cc2ccccc2)C2CCCCC21
InChIInChI=1S/C17H23NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3
InChIKeyFONBNIQORWFLTL-UHFFFAOYSA-N
XLogP3.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one?
The IUPAC name of 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one (CID 71490768) is 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one.
What is the SMILES notation for 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one?
The canonical SMILES for 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one is CC1(C)C(=O)N(Cc2ccccc2)C2CCCCC21.
What is the InChIKey of 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one?
The InChIKey is FONBNIQORWFLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-17(2)14-10-6-7-11-15(14)18(16(17)19)12-13-8-4-3-5-9-13/h3-5,8-9,14-15H,6-7,10-12H2,1-2H3.
What are the key properties of 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one?
1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one has a molecular weight of 257.38 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,3-dimethyl-3a,4,5,6,7,7a-hexahydroindol-2-one is sourced from PubChem (CID 71490768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).