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

C20H15NOS — CID 21040462

IUPAC(E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one
SMILESCn1c(/C=C/C(=O)c2cc3ccccc3s2)cc2ccccc21
InChIInChI=1S/C20H15NOS/c1-21-16(12-14-6-2-4-8-17(14)21)10-11-18(22)20-13-15-7-3-5-9-19(15)23-20/h2-13H,1H3/b11-10+
InChIKeyAOZLGLHCZDBBBL-ZHACJKMWSA-N
MW317.41 g/mol
LogP5.29
Rot. Bonds3

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

(E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one (PubChem CID 21040462) has the molecular formula C20H15NOS and a molecular weight of 317.41 g/mol. Its IUPAC name is (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one
PubChem CID21040462
Molecular FormulaC20H15NOS
Molecular Weight317.41 g/mol
Exact Mass317.09
IUPAC Name(E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one
SMILESCn1c(/C=C/C(=O)c2cc3ccccc3s2)cc2ccccc21
InChIInChI=1S/C20H15NOS/c1-21-16(12-14-6-2-4-8-17(14)21)10-11-18(22)20-13-15-7-3-5-9-19(15)23-20/h2-13H,1H3/b11-10+
InChIKeyAOZLGLHCZDBBBL-ZHACJKMWSA-N
XLogP5.29
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.29
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)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one (CID 21040462) is (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one is Cn1c(/C=C/C(=O)c2cc3ccccc3s2)cc2ccccc21.
What is the InChIKey of (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one?
The InChIKey is AOZLGLHCZDBBBL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H15NOS/c1-21-16(12-14-6-2-4-8-17(14)21)10-11-18(22)20-13-15-7-3-5-9-19(15)23-20/h2-13H,1H3/b11-10+.
What are the key properties of (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one?
(E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one has a molecular weight of 317.41 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-benzothiophen-2-yl)-3-(1-methylindol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 21040462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).