ethyl 3-amino-5-methyl-1H-indole-2-carboxylate

C12H14N2O2 — CID 657472

IUPACethyl 3-amino-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)11-10(13)8-6-7(2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3
InChIKeySMKHWBBDIZIBLD-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.24
Rot. Bonds2

About ethyl 3-amino-5-methyl-1H-indole-2-carboxylate

ethyl 3-amino-5-methyl-1H-indole-2-carboxylate (PubChem CID 657472) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is ethyl 3-amino-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-methyl-1H-indole-2-carboxylate
PubChem CID657472
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameethyl 3-amino-5-methyl-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C)cc2c1N
InChIInChI=1S/C12H14N2O2/c1-3-16-12(15)11-10(13)8-6-7(2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3
InChIKeySMKHWBBDIZIBLD-UHFFFAOYSA-N
XLogP2.24
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-methyl-1H-indole-2-carboxylate (CID 657472) is ethyl 3-amino-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-methyl-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-methyl-1H-indole-2-carboxylate?
The InChIKey is SMKHWBBDIZIBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-16-12(15)11-10(13)8-6-7(2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3.
What are the key properties of ethyl 3-amino-5-methyl-1H-indole-2-carboxylate?
ethyl 3-amino-5-methyl-1H-indole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 657472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).