(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C14H17NO — CID 703739

IUPAC(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C14H17NO/c1-10(16)9-13-14(2,3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3/b13-9+
InChIKeyOASCYHRIQHKJKX-UKTHLTGXSA-N
MW215.30 g/mol
LogP2.89
Rot. Bonds1

About (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 703739) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID703739
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C14H17NO/c1-10(16)9-13-14(2,3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3/b13-9+
InChIKeyOASCYHRIQHKJKX-UKTHLTGXSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 703739) is (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CC(=O)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is OASCYHRIQHKJKX-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(16)9-13-14(2,3)11-7-5-6-8-12(11)15(13)4/h5-9H,1-4H3/b13-9+.
What are the key properties of (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 703739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).