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

C10H6N2O — CID 59277563

IUPAC2-formyl-1H-indole-3-carbonitrile
SMILESN#Cc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-8-7-3-1-2-4-9(7)12-10(8)6-13/h1-4,6,12H
InChIKeyYTPQUSOPPCIAKB-UHFFFAOYSA-N
MW170.17 g/mol
LogP1.85
Rot. Bonds1

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

2-formyl-1H-indole-3-carbonitrile (PubChem CID 59277563) has the molecular formula C10H6N2O and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-formyl-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-formyl-1H-indole-3-carbonitrile
PubChem CID59277563
Molecular FormulaC10H6N2O
Molecular Weight170.17 g/mol
Exact Mass170.05
IUPAC Name2-formyl-1H-indole-3-carbonitrile
SMILESN#Cc1c(C=O)[nH]c2ccccc12
InChIInChI=1S/C10H6N2O/c11-5-8-7-3-1-2-4-9(7)12-10(8)6-13/h1-4,6,12H
InChIKeyYTPQUSOPPCIAKB-UHFFFAOYSA-N
XLogP1.85
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-indole-2-carbohydrazide
CID 231954
3-Formyl-2-methylindole
CID 73166
Carbazole-3-carboxaldehyde
CID 504067
Indole-2-carboxaldehyde
CID 96389
2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 285865
6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 607984
2-Phenylindole-3-carboxaldehyde
CID 613305
N-Phenyl-1H-indole-2-carboxamide
CID 589138
Murrayaquinone A
CID 127481
Ketone, methoxymethyl 3-methyl-2-indolyl-
CID 40230
3-Chloro-1H-indole-2-carbaldehyde
CID 778247
1-(2-methyl-1H-indol-3-yl)ethan-1-one
CID 285754

Frequently Asked Questions

What is the IUPAC name of 2-formyl-1H-indole-3-carbonitrile?
The IUPAC name of 2-formyl-1H-indole-3-carbonitrile (CID 59277563) is 2-formyl-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-formyl-1H-indole-3-carbonitrile?
The canonical SMILES for 2-formyl-1H-indole-3-carbonitrile is N#Cc1c(C=O)[nH]c2ccccc12.
What is the InChIKey of 2-formyl-1H-indole-3-carbonitrile?
The InChIKey is YTPQUSOPPCIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O/c11-5-8-7-3-1-2-4-9(7)12-10(8)6-13/h1-4,6,12H.
What are the key properties of 2-formyl-1H-indole-3-carbonitrile?
2-formyl-1H-indole-3-carbonitrile has a molecular weight of 170.17 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1H-indole-3-carbonitrile is sourced from PubChem (CID 59277563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).