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

C9H13NO — CID 10749362

IUPAC1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one
SMILESCN1C(=O)CC2CCCC=C21
InChIInChI=1S/C9H13NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h5,7H,2-4,6H2,1H3
InChIKeyPIRBYRAJXGFBTO-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.53
Rot. Bonds

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

1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one (PubChem CID 10749362) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one.

Molecular Properties

Compound Name1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one
PubChem CID10749362
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one
SMILESCN1C(=O)CC2CCCC=C21
InChIInChI=1S/C9H13NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h5,7H,2-4,6H2,1H3
InChIKeyPIRBYRAJXGFBTO-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
The IUPAC name of 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one (CID 10749362) is 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one.
What is the SMILES notation for 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
The canonical SMILES for 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one is CN1C(=O)CC2CCCC=C21.
What is the InChIKey of 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
The InChIKey is PIRBYRAJXGFBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-10-8-5-3-2-4-7(8)6-9(10)11/h5,7H,2-4,6H2,1H3.
What are the key properties of 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one?
1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a,4,5,6-tetrahydro-3H-indol-2-one is sourced from PubChem (CID 10749362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).