methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate

C13H14N2O3 — CID 90682237

IUPACmethyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate
SMILESC=CCOc1cc(N)cc2[nH]c(C(=O)OC)cc12
InChIInChI=1S/C13H14N2O3/c1-3-4-18-12-6-8(14)5-10-9(12)7-11(15-10)13(16)17-2/h3,5-7,15H,1,4,14H2,2H3
InChIKeyCKNOXODTVVCMGD-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.10
Rot. Bonds4

About methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate

methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate (PubChem CID 90682237) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate
PubChem CID90682237
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate
SMILESC=CCOc1cc(N)cc2[nH]c(C(=O)OC)cc12
InChIInChI=1S/C13H14N2O3/c1-3-4-18-12-6-8(14)5-10-9(12)7-11(15-10)13(16)17-2/h3,5-7,15H,1,4,14H2,2H3
InChIKeyCKNOXODTVVCMGD-UHFFFAOYSA-N
XLogP2.10
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate (CID 90682237) is methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate is C=CCOc1cc(N)cc2[nH]c(C(=O)OC)cc12.
What is the InChIKey of methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate?
The InChIKey is CKNOXODTVVCMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-4-18-12-6-8(14)5-10-9(12)7-11(15-10)13(16)17-2/h3,5-7,15H,1,4,14H2,2H3.
What are the key properties of methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate?
methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-prop-2-enoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 90682237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).