methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

C17H17NO3 — CID 2962908

IUPACmethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C17H17NO3/c1-10-15-13(18-16(10)17(20)21-2)8-12(9-14(15)19)11-6-4-3-5-7-11/h3-7,12,18H,8-9H2,1-2H3
InChIKeyKSWJQZNSNWPHNC-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.02
Rot. Bonds2

About methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate

methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2962908) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2962908
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C17H17NO3/c1-10-15-13(18-16(10)17(20)21-2)8-12(9-14(15)19)11-6-4-3-5-7-11/h3-7,12,18H,8-9H2,1-2H3
InChIKeyKSWJQZNSNWPHNC-UHFFFAOYSA-N
XLogP3.02
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Methyl 5-(benzyloxycarbonyl)-2,4-dimethyl-3-pyrrolepropionate
CID 657433
Benzyl 6-(furan-2-yl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 2992266
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Benzyl 5-[(acetyloxy)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 563951
ethyl 3,5-dimethyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carboxylate
CID 684756
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
Indole-2-carboxylic acid, 4,5,6,7-tetrahydro-3-methyl-4-oxo-, ethyl ester
CID 23697
Ethyl 3-Methylindole-2-carboxylate
CID 593963
Benzyl 4-ethyl-5-formyl-3-methyl-2-pyrrolecarboxylate
CID 698834

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2962908) is methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccccc1)C2.
What is the InChIKey of methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is KSWJQZNSNWPHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-10-15-13(18-16(10)17(20)21-2)8-12(9-14(15)19)11-6-4-3-5-7-11/h3-7,12,18H,8-9H2,1-2H3.
What are the key properties of methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate?
methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-6-phenyl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2962908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).