[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C20H20ClNO4S — CID 7583491

IUPAC[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C20H20ClNO4S/c1-12-11-14-5-3-4-6-15(14)22(12)20(25)13(2)26-19(24)10-7-16(23)17-8-9-18(21)27-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyBRRFAUGTOSGPMB-OLZOCXBDSA-N
MW405.90 g/mol
LogP4.27
Rot. Bonds6

About [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7583491) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7583491
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESC[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C20H20ClNO4S/c1-12-11-14-5-3-4-6-15(14)22(12)20(25)13(2)26-19(24)10-7-16(23)17-8-9-18(21)27-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3/t12-,13+/m1/s1
InChIKeyBRRFAUGTOSGPMB-OLZOCXBDSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7146703
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238095
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 8579130
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenylacetate
CID 7874744
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8579429
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 8579431
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734554
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 7229562
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 7837891
[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7980296
[(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-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363165

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7583491) is [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is C[C@H](OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is BRRFAUGTOSGPMB-OLZOCXBDSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-12-11-14-5-3-4-6-15(14)22(12)20(25)13(2)26-19(24)10-7-16(23)17-8-9-18(21)27-17/h3-6,8-9,12-13H,7,10-11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 405.90 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7583491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).