3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid

C14H17NO3S — CID 93299689

IUPAC3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSCCC(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-8-11-4-2-3-5-12(11)15(10)13(16)9-19-7-6-14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyOLUBPFNOXBZTHZ-SNVBAGLBSA-N
MW279.36 g/mol
LogP2.17
Rot. Bonds5

About 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 93299689) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID93299689
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid
SMILESC[C@@H]1Cc2ccccc2N1C(=O)CSCCC(=O)O
InChIInChI=1S/C14H17NO3S/c1-10-8-11-4-2-3-5-12(11)15(10)13(16)9-19-7-6-14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyOLUBPFNOXBZTHZ-SNVBAGLBSA-N
XLogP2.17
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(3-phenylpropylsulfanyl)ethanone
CID 5149446
2-[2-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylethyl]isoindole-1,3-dione
CID 2093701
2-[(3,4-dichlorophenyl)methylsulfanyl]-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94843314
3-methoxy-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110838977
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226
1-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43437065
3-(4-chlorophenyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 100589425
2-(methylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119669437
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 7330983
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] carbamimidothioate;hydrochloride
CID 71669841
3-[ethyl-(2-methyl-2,3-dihydroindole-1-carbonyl)amino]propanoic acid
CID 61185854

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid (CID 93299689) is 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid is C[C@@H]1Cc2ccccc2N1C(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is OLUBPFNOXBZTHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-10-8-11-4-2-3-5-12(11)15(10)13(16)9-19-7-6-14(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 279.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 93299689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).