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

C17H19NO3S — CID 4205238

IUPACpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIInChI=1S/C17H19NO3S/c1-3-6-21-17(20)16-10(2)15-12(18-16)8-11(9-13(15)19)14-5-4-7-22-14/h4-5,7,11,18H,3,6,8-9H2,1-2H3
InChIKeyPCMCKCSSYOAPJI-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.86
Rot. Bonds4

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

propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 4205238) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namepropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID4205238
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namepropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2
InChIInChI=1S/C17H19NO3S/c1-3-6-21-17(20)16-10(2)15-12(18-16)8-11(9-13(15)19)14-5-4-7-22-14/h4-5,7,11,18H,3,6,8-9H2,1-2H3
InChIKeyPCMCKCSSYOAPJI-UHFFFAOYSA-N
XLogP3.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 4205238) is propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cccs1)C2.
What is the InChIKey of propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is PCMCKCSSYOAPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-3-6-21-17(20)16-10(2)15-12(18-16)8-11(9-13(15)19)14-5-4-7-22-14/h4-5,7,11,18H,3,6,8-9H2,1-2H3.
What are the key properties of propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 317.41 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 4205238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).