ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate

C13H18N2O2 — CID 174752284

IUPACethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Nc2ccc(N)cc2C1CC
InChIInChI=1S/C13H18N2O2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,9,12,15H,3-4,14H2,1-2H3
InChIKeyXYBKCVFOFQKHNW-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.12
Rot. Bonds3

About ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate

ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate (PubChem CID 174752284) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
PubChem CID174752284
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate
SMILESCCOC(=O)C1Nc2ccc(N)cc2C1CC
InChIInChI=1S/C13H18N2O2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,9,12,15H,3-4,14H2,1-2H3
InChIKeyXYBKCVFOFQKHNW-UHFFFAOYSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate (CID 174752284) is ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate is CCOC(=O)C1Nc2ccc(N)cc2C1CC.
What is the InChIKey of ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate?
The InChIKey is XYBKCVFOFQKHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-9-10-7-8(14)5-6-11(10)15-12(9)13(16)17-4-2/h5-7,9,12,15H,3-4,14H2,1-2H3.
What are the key properties of ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate?
ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-ethyl-2,3-dihydro-1H-indole-2-carboxylate is sourced from PubChem (CID 174752284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).