1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone

C12H15NO — CID 90368396

IUPAC1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone
SMILESCC(=O)C1=CN(C)C2C(C)=CC=CC12
InChIInChI=1S/C12H15NO/c1-8-5-4-6-10-11(9(2)14)7-13(3)12(8)10/h4-7,10,12H,1-3H3
InChIKeyDYOWMMPIJXXVSW-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.91
Rot. Bonds1

About 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone

1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone (PubChem CID 90368396) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone
PubChem CID90368396
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone
SMILESCC(=O)C1=CN(C)C2C(C)=CC=CC12
InChIInChI=1S/C12H15NO/c1-8-5-4-6-10-11(9(2)14)7-13(3)12(8)10/h4-7,10,12H,1-3H3
InChIKeyDYOWMMPIJXXVSW-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone?
The IUPAC name of 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone (CID 90368396) is 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone.
What is the SMILES notation for 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone?
The canonical SMILES for 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone is CC(=O)C1=CN(C)C2C(C)=CC=CC12.
What is the InChIKey of 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone?
The InChIKey is DYOWMMPIJXXVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-5-4-6-10-11(9(2)14)7-13(3)12(8)10/h4-7,10,12H,1-3H3.
What are the key properties of 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone?
1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone has a molecular weight of 189.26 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,7-dimethyl-3a,7a-dihydroindol-3-yl)ethanone is sourced from PubChem (CID 90368396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).