3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

C23H27NO4S — CID 22988206

IUPAC3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCC(C)(C)OC(=O)C1Cc2ccccc2N1CCC(=O)S.c1cc2cc(c1)OC2
InChIInChI=1S/C16H21NO3S.C7H6O/c1-16(2,3)20-15(19)13-10-11-6-4-5-7-12(11)17(13)9-8-14(18)21;1-2-6-4-7(3-1)8-5-6/h4-7,13H,8-10H2,1-3H3,(H,18,21);1-4H,5H2
InChIKeyFEGZMRFKIWLNLW-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.18
Rot. Bonds4

About 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (PubChem CID 22988206) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.

Molecular Properties

Compound Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
PubChem CID22988206
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene
SMILESCC(C)(C)OC(=O)C1Cc2ccccc2N1CCC(=O)S.c1cc2cc(c1)OC2
InChIInChI=1S/C16H21NO3S.C7H6O/c1-16(2,3)20-15(19)13-10-11-6-4-5-7-12(11)17(13)9-8-14(18)21;1-2-6-4-7(3-1)8-5-6/h4-7,13H,8-10H2,1-3H3,(H,18,21);1-4H,5H2
InChIKeyFEGZMRFKIWLNLW-UHFFFAOYSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene with MolForge

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Related Compounds

1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566836
tert-butyl (2S)-2-[[(2S)-1-(2-methoxyethyl)-2,3-dihydroindole-2-carbonyl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10928722
methyl 1-(3-acetamidopropyl)-2,3-dihydroindole-2-carboxylate
CID 57070963
1-(1-propyl-2,3-dihydroindol-2-yl)ethanone
CID 115106307
1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
methyl (2S)-1-(2-methoxy-2-oxoethyl)-2,3-dihydroindole-2-carboxylate
CID 100944786
1-(2-propoxyethyl)-2,3-dihydroindole-2-carboxylic acid
CID 106454785
tert-butyl 1-[3-(propanoylamino)benzoyl]-2,3-dihydroindole-2-carboxylate
CID 71856226
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
2-(2-methyl-2,3-dihydroindol-1-yl)acetamide
CID 22200023
4-(2-methyl-2,3-dihydroindol-1-yl)butanamide
CID 82040812
1-[3-oxo-3-(propan-2-ylamino)propyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566903

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The IUPAC name of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene (CID 22988206) is 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene.
What is the SMILES notation for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The canonical SMILES for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is CC(C)(C)OC(=O)C1Cc2ccccc2N1CCC(=O)S.c1cc2cc(c1)OC2.
What is the InChIKey of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
The InChIKey is FEGZMRFKIWLNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S.C7H6O/c1-16(2,3)20-15(19)13-10-11-6-4-5-7-12(11)17(13)9-8-14(18)21;1-2-6-4-7(3-1)8-5-6/h4-7,13H,8-10H2,1-3H3,(H,18,21);1-4H,5H2.
What are the key properties of 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene?
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene has a molecular weight of 413.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindol-1-yl]propanethioic S-acid;6-oxabicyclo[3.2.1]octa-1(8),2,4-triene is sourced from PubChem (CID 22988206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).