1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one

C12H15NO — CID 89335794

IUPAC1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one
SMILESCC(=O)CC1=CN(C)C2C=CC=CC12
InChIInChI=1S/C12H15NO/c1-9(14)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-6,8,11-12H,7H2,1-2H3
InChIKeyTXCROZZWXUJXBG-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.91
Rot. Bonds2

About 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one

1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one (PubChem CID 89335794) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one
PubChem CID89335794
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one
SMILESCC(=O)CC1=CN(C)C2C=CC=CC12
InChIInChI=1S/C12H15NO/c1-9(14)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-6,8,11-12H,7H2,1-2H3
InChIKeyTXCROZZWXUJXBG-UHFFFAOYSA-N
XLogP1.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-methyl-3a,7a-dihydroindol-3-yl)propan-2-one?
The IUPAC name of 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one (CID 89335794) is 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one.
What is the SMILES notation for 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one?
The canonical SMILES for 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one is CC(=O)CC1=CN(C)C2C=CC=CC12.
What is the InChIKey of 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one?
The InChIKey is TXCROZZWXUJXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9(14)7-10-8-13(2)12-6-4-3-5-11(10)12/h3-6,8,11-12H,7H2,1-2H3.
What are the key properties of 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one?
1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one has a molecular weight of 189.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3a,7a-dihydroindol-3-yl)propan-2-one is sourced from PubChem (CID 89335794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).