6-ethyl-3-isocyanatoindole-1-carboxylic acid

C12H10N2O3 — CID 123613704

IUPAC6-ethyl-3-isocyanatoindole-1-carboxylic acid
SMILESCCc1ccc2c(N=C=O)cn(C(=O)O)c2c1
InChIInChI=1S/C12H10N2O3/c1-2-8-3-4-9-10(13-7-15)6-14(12(16)17)11(9)5-8/h3-6H,2H2,1H3,(H,16,17)
InChIKeyUISKTNKSZBZDLJ-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.70
Rot. Bonds2

About 6-ethyl-3-isocyanatoindole-1-carboxylic acid

6-ethyl-3-isocyanatoindole-1-carboxylic acid (PubChem CID 123613704) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 6-ethyl-3-isocyanatoindole-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3-isocyanatoindole-1-carboxylic acid
PubChem CID123613704
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name6-ethyl-3-isocyanatoindole-1-carboxylic acid
SMILESCCc1ccc2c(N=C=O)cn(C(=O)O)c2c1
InChIInChI=1S/C12H10N2O3/c1-2-8-3-4-9-10(13-7-15)6-14(12(16)17)11(9)5-8/h3-6H,2H2,1H3,(H,16,17)
InChIKeyUISKTNKSZBZDLJ-UHFFFAOYSA-N
XLogP2.70
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-isocyanatoindole-1-carboxylic acid?
The IUPAC name of 6-ethyl-3-isocyanatoindole-1-carboxylic acid (CID 123613704) is 6-ethyl-3-isocyanatoindole-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-3-isocyanatoindole-1-carboxylic acid?
The canonical SMILES for 6-ethyl-3-isocyanatoindole-1-carboxylic acid is CCc1ccc2c(N=C=O)cn(C(=O)O)c2c1.
What is the InChIKey of 6-ethyl-3-isocyanatoindole-1-carboxylic acid?
The InChIKey is UISKTNKSZBZDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-2-8-3-4-9-10(13-7-15)6-14(12(16)17)11(9)5-8/h3-6H,2H2,1H3,(H,16,17).
What are the key properties of 6-ethyl-3-isocyanatoindole-1-carboxylic acid?
6-ethyl-3-isocyanatoindole-1-carboxylic acid has a molecular weight of 230.22 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-isocyanatoindole-1-carboxylic acid is sourced from PubChem (CID 123613704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).