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

C19H21NO4S — CID 2978577

IUPACoxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C19H21NO4S/c1-11-17-14(8-12(9-15(17)21)16-5-3-7-25-16)20-18(11)19(22)24-10-13-4-2-6-23-13/h3,5,7,12-13,20H,2,4,6,8-10H2,1H3
InChIKeyGUAKSDPAFAGFGM-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.63
Rot. Bonds4

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

oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 2978577) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID2978577
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Nameoxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1cccs1)C2
InChIInChI=1S/C19H21NO4S/c1-11-17-14(8-12(9-15(17)21)16-5-3-7-25-16)20-18(11)19(22)24-10-13-4-2-6-23-13/h3,5,7,12-13,20H,2,4,6,8-10H2,1H3
InChIKeyGUAKSDPAFAGFGM-UHFFFAOYSA-N
XLogP3.63
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate (CID 2978577) is oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is Cc1c(C(=O)OCC2CCCO2)[nH]c2c1C(=O)CC(c1cccs1)C2.
What is the InChIKey of oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is GUAKSDPAFAGFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-11-17-14(8-12(9-15(17)21)16-5-3-7-25-16)20-18(11)19(22)24-10-13-4-2-6-23-13/h3,5,7,12-13,20H,2,4,6,8-10H2,1H3.
What are the key properties of oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate?
oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-methyl-4-oxo-6-thiophen-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 2978577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).