1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one

C11H17NO — CID 90388765

IUPAC1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one
SMILESCN1C(=O)CC2C1=CCCC2(C)C
InChIInChI=1S/C11H17NO/c1-11(2)6-4-5-9-8(11)7-10(13)12(9)3/h5,8H,4,6-7H2,1-3H3
InChIKeyRPVWDZBOIHWCAS-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.17
Rot. Bonds

About 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one

1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one (PubChem CID 90388765) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one.

Molecular Properties

Compound Name1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one
PubChem CID90388765
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one
SMILESCN1C(=O)CC2C1=CCCC2(C)C
InChIInChI=1S/C11H17NO/c1-11(2)6-4-5-9-8(11)7-10(13)12(9)3/h5,8H,4,6-7H2,1-3H3
InChIKeyRPVWDZBOIHWCAS-UHFFFAOYSA-N
XLogP2.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one?
The IUPAC name of 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one (CID 90388765) is 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one.
What is the SMILES notation for 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one?
The canonical SMILES for 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one is CN1C(=O)CC2C1=CCCC2(C)C.
What is the InChIKey of 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one?
The InChIKey is RPVWDZBOIHWCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2)6-4-5-9-8(11)7-10(13)12(9)3/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one?
1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one has a molecular weight of 179.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4-trimethyl-3,3a,5,6-tetrahydroindol-2-one is sourced from PubChem (CID 90388765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).