1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one

C15H17NO — CID 101011674

IUPAC1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one
SMILESO=C1CC2CCCC=C2N1Cc1ccccc1
InChIInChI=1S/C15H17NO/c17-15-10-13-8-4-5-9-14(13)16(15)11-12-6-2-1-3-7-12/h1-3,6-7,9,13H,4-5,8,10-11H2
InChIKeyKOBQTENANRVURZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.10
Rot. Bonds2

About 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one

1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one (PubChem CID 101011674) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one.

Molecular Properties

Compound Name1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one
PubChem CID101011674
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one
SMILESO=C1CC2CCCC=C2N1Cc1ccccc1
InChIInChI=1S/C15H17NO/c17-15-10-13-8-4-5-9-14(13)16(15)11-12-6-2-1-3-7-12/h1-3,6-7,9,13H,4-5,8,10-11H2
InChIKeyKOBQTENANRVURZ-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.10
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-3a,4,5,6-tetrahydro-3H-indol-2-one?
The IUPAC name of 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one (CID 101011674) is 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one.
What is the SMILES notation for 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
The canonical SMILES for 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one is O=C1CC2CCCC=C2N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
The InChIKey is KOBQTENANRVURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c17-15-10-13-8-4-5-9-14(13)16(15)11-12-6-2-1-3-7-12/h1-3,6-7,9,13H,4-5,8,10-11H2.
What are the key properties of 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one has a molecular weight of 227.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3a,4,5,6-tetrahydro-3H-indol-2-one is sourced from PubChem (CID 101011674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).