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

C17H19NO3S — CID 4087899

IUPACpropan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C17H19NO3S/c1-9(2)21-17(20)16-10(3)15-12(18-16)7-11(8-13(15)19)14-5-4-6-22-14/h4-6,9,11,18H,7-8H2,1-3H3
InChIKeySGRJCCAQTQWZDV-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.86
Rot. Bonds3

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

propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 4087899) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID4087899
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namepropan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C17H19NO3S/c1-9(2)21-17(20)16-10(3)15-12(18-16)7-11(8-13(15)19)14-5-4-6-22-14/h4-6,9,11,18H,7-8H2,1-3H3
InChIKeySGRJCCAQTQWZDV-UHFFFAOYSA-N
XLogP3.86
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

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CID 705154
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CID 4575047
CID 5134532
CID 5134532
CID 2964934
CID 2964934
CID 3162305
CID 3162305
CID 3548222
CID 3548222
CID 2704533
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CID 2962908
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CID 3162313
CID 3162313

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 4087899) is propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2.
What is the InChIKey of propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is SGRJCCAQTQWZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-9(2)21-17(20)16-10(3)15-12(18-16)7-11(8-13(15)19)14-5-4-6-22-14/h4-6,9,11,18H,7-8H2,1-3H3.
What are the key properties of propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
propan-2-yl 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, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 4087899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).