methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate

C23H26ClN3O5S — CID 3244245

IUPACmethyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C23H26ClN3O5S/c1-32-23(29)9-8-22(28)27-11-10-17-16-18(6-7-20(17)27)33(30,31)26-14-12-25(13-15-26)21-5-3-2-4-19(21)24/h2-7,16H,8-15H2,1H3
InChIKeyPWZZGXPHIGPHHS-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.69
Rot. Bonds6

About methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate

methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 3244245) has the molecular formula C23H26ClN3O5S and a molecular weight of 492.00 g/mol. Its IUPAC name is methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
PubChem CID3244245
Molecular FormulaC23H26ClN3O5S
Molecular Weight492.00 g/mol
Exact Mass491.13
IUPAC Namemethyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C23H26ClN3O5S/c1-32-23(29)9-8-22(28)27-11-10-17-16-18(6-7-20(17)27)33(30,31)26-14-12-25(13-15-26)21-5-3-2-4-19(21)24/h2-7,16H,8-15H2,1H3
InChIKeyPWZZGXPHIGPHHS-UHFFFAOYSA-N
XLogP2.69
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 3244245) is methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)ccc21.
What is the InChIKey of methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
The InChIKey is PWZZGXPHIGPHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O5S/c1-32-23(29)9-8-22(28)27-11-10-17-16-18(6-7-20(17)27)33(30,31)26-14-12-25(13-15-26)21-5-3-2-4-19(21)24/h2-7,16H,8-15H2,1H3.
What are the key properties of methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate?
methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 492.00 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(2-chlorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 3244245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).