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

C21H18N2O — CID 54754511

IUPAC(E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCn1ccc2cc(/C=C/C(=O)c3cn(C)c4ccccc34)ccc21
InChIInChI=1S/C21H18N2O/c1-22-12-11-16-13-15(7-9-19(16)22)8-10-21(24)18-14-23(2)20-6-4-3-5-17(18)20/h3-14H,1-2H3/b10-8+
InChIKeyFSSDHVCZPYWYEQ-CSKARUKUSA-N
MW314.39 g/mol
LogP4.57
Rot. Bonds3

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

(E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (PubChem CID 54754511) has the molecular formula C21H18N2O and a molecular weight of 314.39 g/mol. Its IUPAC name is (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
PubChem CID54754511
Molecular FormulaC21H18N2O
Molecular Weight314.39 g/mol
Exact Mass314.14
IUPAC Name(E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one
SMILESCn1ccc2cc(/C=C/C(=O)c3cn(C)c4ccccc34)ccc21
InChIInChI=1S/C21H18N2O/c1-22-12-11-16-13-15(7-9-19(16)22)8-10-21(24)18-14-23(2)20-6-4-3-5-17(18)20/h3-14H,1-2H3/b10-8+
InChIKeyFSSDHVCZPYWYEQ-CSKARUKUSA-N
XLogP4.57
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.57
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-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one (CID 54754511) is (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is Cn1ccc2cc(/C=C/C(=O)c3cn(C)c4ccccc34)ccc21.
What is the InChIKey of (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
The InChIKey is FSSDHVCZPYWYEQ-CSKARUKUSA-N. The full InChI is InChI=1S/C21H18N2O/c1-22-12-11-16-13-15(7-9-19(16)22)8-10-21(24)18-14-23(2)20-6-4-3-5-17(18)20/h3-14H,1-2H3/b10-8+.
What are the key properties of (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one?
(E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one has a molecular weight of 314.39 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-methylindol-3-yl)-3-(1-methylindol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 54754511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).