3-formyl-5-methoxy-1H-indole-2-carbonitrile

C11H8N2O2 — CID 71385404

IUPAC3-formyl-5-methoxy-1H-indole-2-carbonitrile
SMILESCOc1ccc2[nH]c(C#N)c(C=O)c2c1
InChIInChI=1S/C11H8N2O2/c1-15-7-2-3-10-8(4-7)9(6-14)11(5-12)13-10/h2-4,6,13H,1H3
InChIKeyTXILGILQYFTIDK-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.86
Rot. Bonds2

About 3-formyl-5-methoxy-1H-indole-2-carbonitrile

3-formyl-5-methoxy-1H-indole-2-carbonitrile (PubChem CID 71385404) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-formyl-5-methoxy-1H-indole-2-carbonitrile.

Molecular Properties

Compound Name3-formyl-5-methoxy-1H-indole-2-carbonitrile
PubChem CID71385404
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-formyl-5-methoxy-1H-indole-2-carbonitrile
SMILESCOc1ccc2[nH]c(C#N)c(C=O)c2c1
InChIInChI=1S/C11H8N2O2/c1-15-7-2-3-10-8(4-7)9(6-14)11(5-12)13-10/h2-4,6,13H,1H3
InChIKeyTXILGILQYFTIDK-UHFFFAOYSA-N
XLogP1.86
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-4-oxo-1H-quinoline-2,3-dicarbonitrile
CID 110272546
2-(hydroxymethyl)-5-methoxy-1H-indole-3-carbaldehyde
CID 118108331
5-methoxy-2-(2-methylpropyl)-1H-indole-3-carbaldehyde
CID 84694640
5,6-dichloro-3-formyl-1H-indole-2-carbonitrile
CID 135008410
2-ethyl-5-methoxy-1H-indole-3-carbonitrile
CID 84669470
6-methoxy-1H-indole-2,3-dicarbaldehyde
CID 89262984
4-[(2-hydroxy-5-methoxy-1H-indol-3-yl)methylideneamino]benzonitrile
CID 136996433
2-[chloro(difluoro)methyl]-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 949523
2-[(5-methoxy-2-phenyl-1H-indol-3-yl)methylidene]propanedinitrile
CID 23861723
4-amino-7-methoxynaphthalene-1-carbonitrile
CID 131535319
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-methoxy-1H-indole-2-carbonitrile?
The IUPAC name of 3-formyl-5-methoxy-1H-indole-2-carbonitrile (CID 71385404) is 3-formyl-5-methoxy-1H-indole-2-carbonitrile.
What is the SMILES notation for 3-formyl-5-methoxy-1H-indole-2-carbonitrile?
The canonical SMILES for 3-formyl-5-methoxy-1H-indole-2-carbonitrile is COc1ccc2[nH]c(C#N)c(C=O)c2c1.
What is the InChIKey of 3-formyl-5-methoxy-1H-indole-2-carbonitrile?
The InChIKey is TXILGILQYFTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-7-2-3-10-8(4-7)9(6-14)11(5-12)13-10/h2-4,6,13H,1H3.
What are the key properties of 3-formyl-5-methoxy-1H-indole-2-carbonitrile?
3-formyl-5-methoxy-1H-indole-2-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-methoxy-1H-indole-2-carbonitrile is sourced from PubChem (CID 71385404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).