2-methyl-3,3a,4,7a-tetrahydroindol-5-one

C9H11NO — CID 91472754

IUPAC2-methyl-3,3a,4,7a-tetrahydroindol-5-one
SMILESCC1=NC2C=CC(=O)CC2C1
InChIInChI=1S/C9H11NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-3,7,9H,4-5H2,1H3
InChIKeyWNNGTOHIULQSGD-UHFFFAOYSA-N
MW149.19 g/mol
LogP1.36
Rot. Bonds

About 2-methyl-3,3a,4,7a-tetrahydroindol-5-one

2-methyl-3,3a,4,7a-tetrahydroindol-5-one (PubChem CID 91472754) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 2-methyl-3,3a,4,7a-tetrahydroindol-5-one.

Molecular Properties

Compound Name2-methyl-3,3a,4,7a-tetrahydroindol-5-one
PubChem CID91472754
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name2-methyl-3,3a,4,7a-tetrahydroindol-5-one
SMILESCC1=NC2C=CC(=O)CC2C1
InChIInChI=1S/C9H11NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-3,7,9H,4-5H2,1H3
InChIKeyWNNGTOHIULQSGD-UHFFFAOYSA-N
XLogP1.36
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,3a,4,7a-tetrahydroindol-5-one?
The IUPAC name of 2-methyl-3,3a,4,7a-tetrahydroindol-5-one (CID 91472754) is 2-methyl-3,3a,4,7a-tetrahydroindol-5-one.
What is the SMILES notation for 2-methyl-3,3a,4,7a-tetrahydroindol-5-one?
The canonical SMILES for 2-methyl-3,3a,4,7a-tetrahydroindol-5-one is CC1=NC2C=CC(=O)CC2C1.
What is the InChIKey of 2-methyl-3,3a,4,7a-tetrahydroindol-5-one?
The InChIKey is WNNGTOHIULQSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-6-4-7-5-8(11)2-3-9(7)10-6/h2-3,7,9H,4-5H2,1H3.
What are the key properties of 2-methyl-3,3a,4,7a-tetrahydroindol-5-one?
2-methyl-3,3a,4,7a-tetrahydroindol-5-one has a molecular weight of 149.19 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,3a,4,7a-tetrahydroindol-5-one is sourced from PubChem (CID 91472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).