5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid

C12H14N2O3 — CID 146500772

IUPAC5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid
SMILESCC/C(=N\O)c1ccc2c(c1)CCN2C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-10(13-17)8-3-4-11-9(7-8)5-6-14(11)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16)/b13-10+
InChIKeyNPJXPDPFCMKOAA-JLHYYAGUSA-N
MW234.25 g/mol
LogP2.32
Rot. Bonds2

About 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid

5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid (PubChem CID 146500772) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid
PubChem CID146500772
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid
SMILESCC/C(=N\O)c1ccc2c(c1)CCN2C(=O)O
InChIInChI=1S/C12H14N2O3/c1-2-10(13-17)8-3-4-11-9(7-8)5-6-14(11)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16)/b13-10+
InChIKeyNPJXPDPFCMKOAA-JLHYYAGUSA-N
XLogP2.32
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
tert-butyl-[1-(1-carboxy-2,3-dihydroindol-5-yl)ethylideneamino]-oxidosulfanium
CID 175220174
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-[butan-2-yl(ethyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61199095
1-[methyl(pentan-3-yl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61201023
1-[4-(1-acetyl-2,3-dihydroindol-5-yl)phenyl]propan-1-one
CID 82540698
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
1-(2-methylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 62691645
N-(2-hydroxyethyl)-N-methyl-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 110895331
1-[2-hydroxypropyl(methyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 62336981

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid?
The IUPAC name of 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid (CID 146500772) is 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid.
What is the SMILES notation for 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid?
The canonical SMILES for 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid is CC/C(=N\O)c1ccc2c(c1)CCN2C(=O)O.
What is the InChIKey of 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid?
The InChIKey is NPJXPDPFCMKOAA-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-2-10(13-17)8-3-4-11-9(7-8)5-6-14(11)12(15)16/h3-4,7,17H,2,5-6H2,1H3,(H,15,16)/b13-10+.
What are the key properties of 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid?
5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-2,3-dihydroindole-1-carboxylic acid is sourced from PubChem (CID 146500772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).