(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one

C14H16N2O — CID 71668672

IUPAC(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc2ccccc2n1C
InChIInChI=1S/C14H16N2O/c1-15(2)9-8-14(17)13-10-11-6-4-5-7-12(11)16(13)3/h4-10H,1-3H3/b9-8+
InChIKeyMIVQARIUWXNEQL-CMDGGOBGSA-N
MW228.29 g/mol
LogP2.44
Rot. Bonds3

About (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one (PubChem CID 71668672) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
PubChem CID71668672
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cc2ccccc2n1C
InChIInChI=1S/C14H16N2O/c1-15(2)9-8-14(17)13-10-11-6-4-5-7-12(11)16(13)3/h4-10H,1-3H3/b9-8+
InChIKeyMIVQARIUWXNEQL-CMDGGOBGSA-N
XLogP2.44
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one (CID 71668672) is (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cc2ccccc2n1C.
What is the InChIKey of (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one?
The InChIKey is MIVQARIUWXNEQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O/c1-15(2)9-8-14(17)13-10-11-6-4-5-7-12(11)16(13)3/h4-10H,1-3H3/b9-8+.
What are the key properties of (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one has a molecular weight of 228.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(1-methylindol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 71668672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).