(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one

C19H16N2O2 — CID 46901563

IUPAC(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
SMILESCOc1cc2c(cc1C)NC(=O)/C2=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O2/c1-11-7-17-14(9-18(11)23-2)15(19(22)21-17)8-12-10-20-16-6-4-3-5-13(12)16/h3-10,20H,1-2H3,(H,21,22)/b15-8+
InChIKeyDJZCQLOTDSVFMB-OVCLIPMQSA-N
MW304.35 g/mol
LogP3.98
Rot. Bonds2

About (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one

(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one (PubChem CID 46901563) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
PubChem CID46901563
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one
SMILESCOc1cc2c(cc1C)NC(=O)/C2=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H16N2O2/c1-11-7-17-14(9-18(11)23-2)15(19(22)21-17)8-12-10-20-16-6-4-3-5-13(12)16/h3-10,20H,1-2H3,(H,21,22)/b15-8+
InChIKeyDJZCQLOTDSVFMB-OVCLIPMQSA-N
XLogP3.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one (CID 46901563) is (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one is COc1cc2c(cc1C)NC(=O)/C2=C/c1c[nH]c2ccccc12.
What is the InChIKey of (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one?
The InChIKey is DJZCQLOTDSVFMB-OVCLIPMQSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-11-7-17-14(9-18(11)23-2)15(19(22)21-17)8-12-10-20-16-6-4-3-5-13(12)16/h3-10,20H,1-2H3,(H,21,22)/b15-8+.
What are the key properties of (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one?
(3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one has a molecular weight of 304.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1H-indol-3-ylmethylidene)-5-methoxy-6-methyl-1H-indol-2-one is sourced from PubChem (CID 46901563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).