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

C13H17NO3 — CID 866806

IUPACpropan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C13H17NO3/c1-7(2)17-13(16)12-8(3)11-9(14-12)5-4-6-10(11)15/h7,14H,4-6H2,1-3H3
InChIKeyCWEVSSWMZSWAGB-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.41
Rot. Bonds2

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

propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 866806) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID866806
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namepropan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2
InChIInChI=1S/C13H17NO3/c1-7(2)17-13(16)12-8(3)11-9(14-12)5-4-6-10(11)15/h7,14H,4-6H2,1-3H3
InChIKeyCWEVSSWMZSWAGB-UHFFFAOYSA-N
XLogP2.41
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Diethyl 5-formyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 223280
Ethyl-4-acetyl-3,5-dimethylpyrrole-2-carboxylate
CID 16947
ethyl 5-acetyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 22769
Diethyl 2,4-dimethylpyrrole-3,5-dicarboxylate
CID 75526
5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 223279
Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 223277
ethyl 4-isobutyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 678569
1H-Pyrrole-2,4-dicarboxylic acid, 3,5-dimethyl-, 2-ethyl 4-methyl ester
CID 740841
5-ethyl-4-(methoxycarbonyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
2-Benzyl 4-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 4604107
Ethyl 3,4,5-trimethyl-1H-pyrrole-2-carboxylate
CID 137479

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate (CID 866806) is propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CCC2.
What is the InChIKey of propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is CWEVSSWMZSWAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7(2)17-13(16)12-8(3)11-9(14-12)5-4-6-10(11)15/h7,14H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate?
propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 866806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).