2-formyl-3-methyl-1H-indole-7-carbonitrile

C11H8N2O — CID 105441052

IUPAC2-formyl-3-methyl-1H-indole-7-carbonitrile
SMILESCc1c(C=O)[nH]c2c(C#N)cccc12
InChIInChI=1S/C11H8N2O/c1-7-9-4-2-3-8(5-12)11(9)13-10(7)6-14/h2-4,6,13H,1H3
InChIKeyLHHZCVJZKAONFR-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.16
Rot. Bonds1

About 2-formyl-3-methyl-1H-indole-7-carbonitrile

2-formyl-3-methyl-1H-indole-7-carbonitrile (PubChem CID 105441052) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-formyl-3-methyl-1H-indole-7-carbonitrile.

Molecular Properties

Compound Name2-formyl-3-methyl-1H-indole-7-carbonitrile
PubChem CID105441052
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name2-formyl-3-methyl-1H-indole-7-carbonitrile
SMILESCc1c(C=O)[nH]c2c(C#N)cccc12
InChIInChI=1S/C11H8N2O/c1-7-9-4-2-3-8(5-12)11(9)13-10(7)6-14/h2-4,6,13H,1H3
InChIKeyLHHZCVJZKAONFR-UHFFFAOYSA-N
XLogP2.16
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formyl-1,3-dimethylindole-7-carbonitrile
CID 105451423
9H-carbazole-1,5-dicarbonitrile
CID 134477332
copper;naphthalene-1-carbonitrile;diformate
CID 175354271
5-oxo-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinoline-7-carbonitrile
CID 58199998
N-(2,3-dimethyl-1H-indol-7-yl)formamide
CID 174861152
naphthalene-1-carbonitrile;sulfane
CID 175607355
7-methyl-1H-indole-3-carbonitrile
CID 34177049
2-formyl-1H-indole-3-carbonitrile
CID 59277563
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
3-formyl-2-propan-2-ylbenzonitrile
CID 13170202
2-formyl-3-methoxybenzonitrile
CID 122401577
3-(2-methylpropanoyl)-1H-indole-7-carbonitrile
CID 83885759

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methyl-1H-indole-7-carbonitrile?
The IUPAC name of 2-formyl-3-methyl-1H-indole-7-carbonitrile (CID 105441052) is 2-formyl-3-methyl-1H-indole-7-carbonitrile.
What is the SMILES notation for 2-formyl-3-methyl-1H-indole-7-carbonitrile?
The canonical SMILES for 2-formyl-3-methyl-1H-indole-7-carbonitrile is Cc1c(C=O)[nH]c2c(C#N)cccc12.
What is the InChIKey of 2-formyl-3-methyl-1H-indole-7-carbonitrile?
The InChIKey is LHHZCVJZKAONFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-7-9-4-2-3-8(5-12)11(9)13-10(7)6-14/h2-4,6,13H,1H3.
What are the key properties of 2-formyl-3-methyl-1H-indole-7-carbonitrile?
2-formyl-3-methyl-1H-indole-7-carbonitrile has a molecular weight of 184.20 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methyl-1H-indole-7-carbonitrile is sourced from PubChem (CID 105441052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).