1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone

C12H15NO — CID 42628253

IUPAC1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H15NO/c1-8-9(2)13(10(3)14)12-7-5-4-6-11(8)12/h4-9H,1-3H3/t8-,9-/m0/s1
InChIKeyBOWUEFKWRRCZBS-IUCAKERBSA-N
MW189.26 g/mol
LogP2.55
Rot. Bonds

About 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone

1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 42628253) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID42628253
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H15NO/c1-8-9(2)13(10(3)14)12-7-5-4-6-11(8)12/h4-9H,1-3H3/t8-,9-/m0/s1
InChIKeyBOWUEFKWRRCZBS-IUCAKERBSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone (CID 42628253) is 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccccc2[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is BOWUEFKWRRCZBS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H15NO/c1-8-9(2)13(10(3)14)12-7-5-4-6-11(8)12/h4-9H,1-3H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone?
1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 189.26 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 42628253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).