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

C18H21NO3S — CID 3616903

IUPAC2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C18H21NO3S/c1-10(2)9-22-18(21)17-11(3)16-13(19-17)7-12(8-14(16)20)15-5-4-6-23-15/h4-6,10,12,19H,7-9H2,1-3H3
InChIKeyWOPUGMNDPRRTGL-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.11
Rot. Bonds4

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

2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 3616903) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID3616903
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C18H21NO3S/c1-10(2)9-22-18(21)17-11(3)16-13(19-17)7-12(8-14(16)20)15-5-4-6-23-15/h4-6,10,12,19H,7-9H2,1-3H3
InChIKeyWOPUGMNDPRRTGL-UHFFFAOYSA-N
XLogP4.11
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 3616903) is 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCC(C)C)[nH]c2c1C(=O)CC(c1cccs1)C2.
What is the InChIKey of 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is WOPUGMNDPRRTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-10(2)9-22-18(21)17-11(3)16-13(19-17)7-12(8-14(16)20)15-5-4-6-23-15/h4-6,10,12,19H,7-9H2,1-3H3.
What are the key properties of 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 3616903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).