(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate

C17H16N2O2 — CID 67779961

IUPAC(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)Oc1c[nH]c2cccc(C)c12
InChIInChI=1S/C17H16N2O2/c1-10-5-3-7-12(18)15(10)17(20)21-14-9-19-13-8-4-6-11(2)16(13)14/h3-9,19H,18H2,1-2H3
InChIKeyHWTCMISQBWIKGM-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.59
Rot. Bonds2

About (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate

(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate (PubChem CID 67779961) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate.

Molecular Properties

Compound Name(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate
PubChem CID67779961
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)Oc1c[nH]c2cccc(C)c12
InChIInChI=1S/C17H16N2O2/c1-10-5-3-7-12(18)15(10)17(20)21-14-9-19-13-8-4-6-11(2)16(13)14/h3-9,19H,18H2,1-2H3
InChIKeyHWTCMISQBWIKGM-UHFFFAOYSA-N
XLogP3.59
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate?
The IUPAC name of (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate (CID 67779961) is (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate.
What is the SMILES notation for (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate?
The canonical SMILES for (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate is Cc1cccc(N)c1C(=O)Oc1c[nH]c2cccc(C)c12.
What is the InChIKey of (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate?
The InChIKey is HWTCMISQBWIKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-10-5-3-7-12(18)15(10)17(20)21-14-9-19-13-8-4-6-11(2)16(13)14/h3-9,19H,18H2,1-2H3.
What are the key properties of (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate?
(4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate has a molecular weight of 280.33 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1H-indol-3-yl) 2-amino-6-methylbenzoate is sourced from PubChem (CID 67779961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).