(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile

C19H16N2O4 — CID 10042624

IUPAC(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile
SMILESCOc1cc(OC)c(/C=C2\C(=O)Nc3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C19H16N2O4/c1-23-12-7-17(24-2)15(18(8-12)25-3)9-14-13-5-4-11(10-20)6-16(13)21-19(14)22/h4-9H,1-3H3,(H,21,22)/b14-9-
InChIKeyFHKGEDQFCZFZBH-ZROIWOOFSA-N
MW336.35 g/mol
LogP3.08
Rot. Bonds4

About (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile

(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile (PubChem CID 10042624) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile
PubChem CID10042624
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile
SMILESCOc1cc(OC)c(/C=C2\C(=O)Nc3cc(C#N)ccc32)c(OC)c1
InChIInChI=1S/C19H16N2O4/c1-23-12-7-17(24-2)15(18(8-12)25-3)9-14-13-5-4-11(10-20)6-16(13)21-19(14)22/h4-9H,1-3H3,(H,21,22)/b14-9-
InChIKeyFHKGEDQFCZFZBH-ZROIWOOFSA-N
XLogP3.08
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile?
The IUPAC name of (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile (CID 10042624) is (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile.
What is the SMILES notation for (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile?
The canonical SMILES for (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile is COc1cc(OC)c(/C=C2\C(=O)Nc3cc(C#N)ccc32)c(OC)c1.
What is the InChIKey of (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile?
The InChIKey is FHKGEDQFCZFZBH-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-23-12-7-17(24-2)15(18(8-12)25-3)9-14-13-5-4-11(10-20)6-16(13)21-19(14)22/h4-9H,1-3H3,(H,21,22)/b14-9-.
What are the key properties of (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile?
(3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile has a molecular weight of 336.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-oxo-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-6-carbonitrile is sourced from PubChem (CID 10042624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).