(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one

C18H14N2O — CID 112979063

IUPAC(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C18H14N2O/c1-11-6-7-17-14(8-11)15(18(21)20-17)9-12-10-19-16-5-3-2-4-13(12)16/h2-10,19H,1H3,(H,20,21)/b15-9+
InChIKeyWLQUNGUUAFQDBK-OQLLNIDSSA-N
MW274.32 g/mol
LogP3.97
Rot. Bonds1

About (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one

(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one (PubChem CID 112979063) has the molecular formula C18H14N2O and a molecular weight of 274.32 g/mol. Its IUPAC name is (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
PubChem CID112979063
Molecular FormulaC18H14N2O
Molecular Weight274.32 g/mol
Exact Mass274.11
IUPAC Name(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2
InChIInChI=1S/C18H14N2O/c1-11-6-7-17-14(8-11)15(18(21)20-17)9-12-10-19-16-5-3-2-4-13(12)16/h2-10,19H,1H3,(H,20,21)/b15-9+
InChIKeyWLQUNGUUAFQDBK-OQLLNIDSSA-N
XLogP3.97
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-hydroxy-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 69454677
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 46901563
(3Z)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
CID 45028054
5,7-dibromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 57043328
3-(1H-indol-3-ylmethylidene)-5-(2-piperidin-1-ylacetyl)-1H-indol-2-one
CID 54364444
(3Z)-3-[(5-bromo-1H-indol-3-yl)methylidene]-1H-indol-2-one
CID 2356796
(3Z)-7-bromo-3-(1H-indol-3-ylmethylidene)-1H-indol-2-one
CID 58923919
3-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-indole-5-carbonitrile
CID 69351268
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
3-(1H-indol-4-ylmethylidene)-1H-indol-2-one
CID 69453304
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one (CID 112979063) is (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\c1c[nH]c3ccccc13)C(=O)N2.
What is the InChIKey of (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one?
The InChIKey is WLQUNGUUAFQDBK-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14N2O/c1-11-6-7-17-14(8-11)15(18(21)20-17)9-12-10-19-16-5-3-2-4-13(12)16/h2-10,19H,1H3,(H,20,21)/b15-9+.
What are the key properties of (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one?
(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one has a molecular weight of 274.32 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one is sourced from PubChem (CID 112979063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).