[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C24H26N2O4S — CID 2644712

IUPAC[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C24H26N2O4S/c1-17-14-18-8-2-4-10-20(18)26(17)22(27)15-30-24(29)19-9-3-5-11-21(19)31-16-23(28)25-12-6-7-13-25/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m1/s1
InChIKeyPWTNDMRIJTWFFO-QGZVFWFLSA-N
MW438.55 g/mol
LogP3.54
Rot. Bonds6

About [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 2644712) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID2644712
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESC[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C24H26N2O4S/c1-17-14-18-8-2-4-10-20(18)26(17)22(27)15-30-24(29)19-9-3-5-11-21(19)31-16-23(28)25-12-6-7-13-25/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m1/s1
InChIKeyPWTNDMRIJTWFFO-QGZVFWFLSA-N
XLogP3.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7485166
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-bromobenzoate
CID 2429819
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-fluorobenzoate
CID 18776805
(2-amino-2-oxoethyl) 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
CID 2648719
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2399115
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-benzylbenzoate
CID 7809555
ethyl 1-[2-[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306358
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075553
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] acetate
CID 9390506
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 112759379
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2110241

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 2644712) is [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is PWTNDMRIJTWFFO-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-17-14-18-8-2-4-10-20(18)26(17)22(27)15-30-24(29)19-9-3-5-11-21(19)31-16-23(28)25-12-6-7-13-25/h2-5,8-11,17H,6-7,12-16H2,1H3/t17-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 438.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 2644712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).