methyl 3-amino-1,6-dimethylindole-2-carboxylate

C12H14N2O2 — CID 4777734

IUPACmethyl 3-amino-1,6-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C)cc2n1C
InChIInChI=1S/C12H14N2O2/c1-7-4-5-8-9(6-7)14(2)11(10(8)13)12(15)16-3/h4-6H,13H2,1-3H3
InChIKeyNVRAIALVKKOEKP-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.86
Rot. Bonds1

About methyl 3-amino-1,6-dimethylindole-2-carboxylate

methyl 3-amino-1,6-dimethylindole-2-carboxylate (PubChem CID 4777734) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is methyl 3-amino-1,6-dimethylindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1,6-dimethylindole-2-carboxylate
PubChem CID4777734
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-amino-1,6-dimethylindole-2-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C)cc2n1C
InChIInChI=1S/C12H14N2O2/c1-7-4-5-8-9(6-7)14(2)11(10(8)13)12(15)16-3/h4-6H,13H2,1-3H3
InChIKeyNVRAIALVKKOEKP-UHFFFAOYSA-N
XLogP1.86
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-amino-1,6-dimethylindole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1,6-dimethylindole-2-carboxylate?
The IUPAC name of methyl 3-amino-1,6-dimethylindole-2-carboxylate (CID 4777734) is methyl 3-amino-1,6-dimethylindole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1,6-dimethylindole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1,6-dimethylindole-2-carboxylate is COC(=O)c1c(N)c2ccc(C)cc2n1C.
What is the InChIKey of methyl 3-amino-1,6-dimethylindole-2-carboxylate?
The InChIKey is NVRAIALVKKOEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-4-5-8-9(6-7)14(2)11(10(8)13)12(15)16-3/h4-6H,13H2,1-3H3.
What are the key properties of methyl 3-amino-1,6-dimethylindole-2-carboxylate?
methyl 3-amino-1,6-dimethylindole-2-carboxylate has a molecular weight of 218.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1,6-dimethylindole-2-carboxylate is sourced from PubChem (CID 4777734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).