methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate

C20H20N2O3 — CID 1225688

IUPACmethyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)c(C)c(C)n2C
InChIInChI=1S/C20H20N2O3/c1-12-13(2)22(3)18-10-9-14(11-16(12)18)19(23)21-17-8-6-5-7-15(17)20(24)25-4/h5-11H,1-4H3,(H,21,23)
InChIKeyQRPNXHSUDFJYCH-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.83
Rot. Bonds3

About methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate

methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate (PubChem CID 1225688) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate
PubChem CID1225688
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)c(C)c(C)n2C
InChIInChI=1S/C20H20N2O3/c1-12-13(2)22(3)18-10-9-14(11-16(12)18)19(23)21-17-8-6-5-7-15(17)20(24)25-4/h5-11H,1-4H3,(H,21,23)
InChIKeyQRPNXHSUDFJYCH-UHFFFAOYSA-N
XLogP3.83
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)amino]benzoate
CID 110683348
N-(4-acetylphenyl)-1,2,3-trimethylindole-5-carboxamide
CID 5128643
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]benzoate
CID 1226570
methyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049254
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657
methyl 2-[(3-fluoro-5-methylbenzoyl)amino]benzoate
CID 115659778
methyl 2-[(1,4,6-trimethyl-2-oxopyridine-3-carbonyl)amino]benzoate
CID 110861610
methyl 2-[[4-(2-methylphenyl)benzoyl]amino]benzoate
CID 58981232
methyl 2-[(1-methylpyrazole-4-carbonyl)amino]benzoate
CID 43408015
methyl 2-[(6-chloropyridine-3-carbonyl)amino]benzoate
CID 18273877
methyl 2-[[4-(1-bromoethyl)benzoyl]amino]benzoate
CID 21244031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate (CID 1225688) is methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)c(C)c(C)n2C.
What is the InChIKey of methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate?
The InChIKey is QRPNXHSUDFJYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-12-13(2)22(3)18-10-9-14(11-16(12)18)19(23)21-17-8-6-5-7-15(17)20(24)25-4/h5-11H,1-4H3,(H,21,23).
What are the key properties of methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate?
methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,2,3-trimethylindole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 1225688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).