(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one

C18H13NO2 — CID 6364800

IUPAC(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)COc2ccccc21
InChIInChI=1S/C18H13NO2/c20-18-13(11-21-17-8-4-2-6-15(17)18)9-12-10-19-16-7-3-1-5-14(12)16/h1-10,19H,11H2/b13-9+
InChIKeyOUMZDLAYZKGCGN-UKTHLTGXSA-N
MW275.31 g/mol
LogP3.83
Rot. Bonds1

About (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one

(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one (PubChem CID 6364800) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one
PubChem CID6364800
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C/c2c[nH]c3ccccc23)COc2ccccc21
InChIInChI=1S/C18H13NO2/c20-18-13(11-21-17-8-4-2-6-15(17)18)9-12-10-19-16-7-3-1-5-14(12)16/h1-10,19H,11H2/b13-9+
InChIKeyOUMZDLAYZKGCGN-UKTHLTGXSA-N
XLogP3.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
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 (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one (CID 6364800) is (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one is O=C1/C(=C/c2c[nH]c3ccccc23)COc2ccccc21.
What is the InChIKey of (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one?
The InChIKey is OUMZDLAYZKGCGN-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H13NO2/c20-18-13(11-21-17-8-4-2-6-15(17)18)9-12-10-19-16-7-3-1-5-14(12)16/h1-10,19H,11H2/b13-9+.
What are the key properties of (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one?
(3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one has a molecular weight of 275.31 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-indol-3-ylmethylidene)chromen-4-one is sourced from PubChem (CID 6364800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).