methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

C18H19NO3 — CID 3241795

IUPACmethyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(C)cc1)C2
InChIInChI=1S/C18H19NO3/c1-10-4-6-12(7-5-10)13-8-14-16(15(20)9-13)11(2)17(19-14)18(21)22-3/h4-7,13,19H,8-9H2,1-3H3
InChIKeyQLNMUGZWLRNREI-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.33
Rot. Bonds2

About methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate

methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3241795) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3241795
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(C)cc1)C2
InChIInChI=1S/C18H19NO3/c1-10-4-6-12(7-5-10)13-8-14-16(15(20)9-13)11(2)17(19-14)18(21)22-3/h4-7,13,19H,8-9H2,1-3H3
InChIKeyQLNMUGZWLRNREI-UHFFFAOYSA-N
XLogP3.33
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3241795) is methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(C)cc1)C2.
What is the InChIKey of methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is QLNMUGZWLRNREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-10-4-6-12(7-5-10)13-8-14-16(15(20)9-13)11(2)17(19-14)18(21)22-3/h4-7,13,19H,8-9H2,1-3H3.
What are the key properties of methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-6-(4-methylphenyl)-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3241795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).