(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one

C19H15NO3 — CID 11748746

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H15NO3/c1-20-11-14(15-4-2-3-5-16(15)20)6-8-17(21)13-7-9-18-19(10-13)23-12-22-18/h2-11H,12H2,1H3/b8-6+
InChIKeyYUKWJLHMHQDJKB-SOFGYWHQSA-N
MW305.33 g/mol
LogP3.80
Rot. Bonds3

About (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one (PubChem CID 11748746) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one
PubChem CID11748746
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C19H15NO3/c1-20-11-14(15-4-2-3-5-16(15)20)6-8-17(21)13-7-9-18-19(10-13)23-12-22-18/h2-11H,12H2,1H3/b8-6+
InChIKeyYUKWJLHMHQDJKB-SOFGYWHQSA-N
XLogP3.80
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one (CID 11748746) is (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
The InChIKey is YUKWJLHMHQDJKB-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H15NO3/c1-20-11-14(15-4-2-3-5-16(15)20)6-8-17(21)13-7-9-18-19(10-13)23-12-22-18/h2-11H,12H2,1H3/b8-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one has a molecular weight of 305.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 11748746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).