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

C12H14N2O3 — CID 814476

IUPACethyl 3-amino-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1N
InChIInChI=1S/C12H14N2O3/c1-3-17-12(15)11-10(13)8-6-7(16-2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3
InChIKeyDEKRXQYFEJCJEZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds3

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

ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate (PubChem CID 814476) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-methoxy-1H-indole-2-carboxylate
PubChem CID814476
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Nameethyl 3-amino-5-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1N
InChIInChI=1S/C12H14N2O3/c1-3-17-12(15)11-10(13)8-6-7(16-2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3
InChIKeyDEKRXQYFEJCJEZ-UHFFFAOYSA-N
XLogP1.94
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methoxyindole-2-carboxylic acid
CID 20401
2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indol-1-one
CID 87372
Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
Ethyl 5-methoxyindole-2-carboxylate
CID 20926
5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-3-(2-nitro-benzoylamino)-1H-indole-2-carboxylic acid
CID 3470599
6-methoxy-1H-indole-2-carboxylic acid
CID 410327
6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole-1-carboxylic acid
CID 3848929
D-64131
CID 3921152
Bis(1H-2-indolyl)methanone 11
CID 5330527
Bis(1H-2-indolyl)methanone deriv. 50
CID 5330546
Bis(1H-2-indolyl)methanone deriv. 54
CID 5330549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate (CID 814476) is ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1N.
What is the InChIKey of ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate?
The InChIKey is DEKRXQYFEJCJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-17-12(15)11-10(13)8-6-7(16-2)4-5-9(8)14-11/h4-6,14H,3,13H2,1-2H3.
What are the key properties of ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate?
ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 814476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).