[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

C20H20ClNO3S — CID 8012685

IUPAC[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C20H20ClNO3S/c1-12-10-14-6-4-5-7-18(14)22(12)19(23)13(2)25-20(24)16-11-15(26-3)8-9-17(16)21/h4-9,11-13H,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyQKBYLJXWYZVINF-CHWSQXEVSA-N
MW389.90 g/mol
LogP4.59
Rot. Bonds4

About [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 8012685) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID8012685
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1
InChIInChI=1S/C20H20ClNO3S/c1-12-10-14-6-4-5-7-18(14)22(12)19(23)13(2)25-20(24)16-11-15(26-3)8-9-17(16)21/h4-9,11-13H,10H2,1-3H3/t12-,13-/m1/s1
InChIKeyQKBYLJXWYZVINF-CHWSQXEVSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477010
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664061
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723620
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864154
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methylbenzoate
CID 7717966
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476817
[1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 42887399
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 7373194
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7485583
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8860688
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146703
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968273

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate (CID 8012685) is [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)O[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)c1.
What is the InChIKey of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is QKBYLJXWYZVINF-CHWSQXEVSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-12-10-14-6-4-5-7-18(14)22(12)19(23)13(2)25-20(24)16-11-15(26-3)8-9-17(16)21/h4-9,11-13H,10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate?
[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 389.90 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 8012685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).