methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate

C12H12N2O4 — CID 13093611

IUPACmethyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)CN)ccc(O)c2[nH]1
InChIInChI=1S/C12H12N2O4/c1-18-12(17)8-4-7-6(10(16)5-13)2-3-9(15)11(7)14-8/h2-4,14-15H,5,13H2,1H3
InChIKeyIIHBLABICHXZJR-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.80
Rot. Bonds3

About methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate

methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate (PubChem CID 13093611) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate
PubChem CID13093611
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c(C(=O)CN)ccc(O)c2[nH]1
InChIInChI=1S/C12H12N2O4/c1-18-12(17)8-4-7-6(10(16)5-13)2-3-9(15)11(7)14-8/h2-4,14-15H,5,13H2,1H3
InChIKeyIIHBLABICHXZJR-UHFFFAOYSA-N
XLogP0.80
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate (CID 13093611) is methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate is COC(=O)c1cc2c(C(=O)CN)ccc(O)c2[nH]1.
What is the InChIKey of methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate?
The InChIKey is IIHBLABICHXZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-12(17)8-4-7-6(10(16)5-13)2-3-9(15)11(7)14-8/h2-4,14-15H,5,13H2,1H3.
What are the key properties of methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate?
methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate has a molecular weight of 248.24 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminoacetyl)-7-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 13093611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).