methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate

C17H16N2O2 — CID 170838821

IUPACmethyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cccc(N)c3)cn(C)c2c1
InChIInChI=1S/C17H16N2O2/c1-19-10-15(11-4-3-5-13(18)8-11)14-7-6-12(9-16(14)19)17(20)21-2/h3-10H,18H2,1-2H3
InChIKeyMZMHDBUAZLNEMF-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.21
Rot. Bonds2

About methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate

methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate (PubChem CID 170838821) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
PubChem CID170838821
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cccc(N)c3)cn(C)c2c1
InChIInChI=1S/C17H16N2O2/c1-19-10-15(11-4-3-5-13(18)8-11)14-7-6-12(9-16(14)19)17(20)21-2/h3-10H,18H2,1-2H3
InChIKeyMZMHDBUAZLNEMF-UHFFFAOYSA-N
XLogP3.21
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838816
1-(1-methyl-3-phenylindol-6-yl)ethanone
CID 59626112
methyl 1-(4-aminobutyl)-3-phenylindole-6-carboxylate
CID 69005481
1-methyl-3-[3-(trifluoromethyl)phenyl]indole-6-carboxylic acid
CID 59625707
methyl 4-(3-aminophenyl)-1H-pyrrole-3-carboxylate
CID 117223553
methane;methyl 3-(2-chloropyrimidin-4-yl)-1-methylindole-6-carboxylate
CID 157341662
methyl 6-amino-9-methylcarbazole-3-carboxylate;hydrochloride
CID 171367133
methyl 5-(3-aminophenyl)-1-methylpyrrole-2-carboxylate
CID 117222705
methyl 4-(3-aminophenyl)thieno[2,3-c]pyridine-2-carboxylate
CID 141024151
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
methyl 4-(3-aminophenyl)thiophene-3-carboxylate
CID 117223546
4-(3-aminophenyl)-2-methyl-6-phenylisoquinolin-1-one
CID 134310742

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate?
The IUPAC name of methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate (CID 170838821) is methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate.
What is the SMILES notation for methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate?
The canonical SMILES for methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate is COC(=O)c1ccc2c(-c3cccc(N)c3)cn(C)c2c1.
What is the InChIKey of methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate?
The InChIKey is MZMHDBUAZLNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-19-10-15(11-4-3-5-13(18)8-11)14-7-6-12(9-16(14)19)17(20)21-2/h3-10H,18H2,1-2H3.
What are the key properties of methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate?
methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminophenyl)-1-methylindole-6-carboxylate is sourced from PubChem (CID 170838821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).