5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone

C28H32N4O4S — CID 142189872

IUPAC5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC=Cc1[nH]c(C(=O)N2CCN(C)CC2)cc1C.O=C1Cc2cc(S(=O)(=O)Cc3ccccc3)ccc2N1
InChIInChI=1S/C15H13NO3S.C13H19N3O/c17-15-9-12-8-13(6-7-14(12)16-15)20(18,19)10-11-4-2-1-3-5-11;1-4-11-10(2)9-12(14-11)13(17)16-7-5-15(3)6-8-16/h1-8H,9-10H2,(H,16,17);4,9,14H,1,5-8H2,2-3H3
InChIKeyQIECBOFTDZWIQR-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.51
Rot. Bonds5

About 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone

5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 142189872) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID142189872
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC=Cc1[nH]c(C(=O)N2CCN(C)CC2)cc1C.O=C1Cc2cc(S(=O)(=O)Cc3ccccc3)ccc2N1
InChIInChI=1S/C15H13NO3S.C13H19N3O/c17-15-9-12-8-13(6-7-14(12)16-15)20(18,19)10-11-4-2-1-3-5-11;1-4-11-10(2)9-12(14-11)13(17)16-7-5-15(3)6-8-16/h1-8H,9-10H2,(H,16,17);4,9,14H,1,5-8H2,2-3H3
InChIKeyQIECBOFTDZWIQR-UHFFFAOYSA-N
XLogP3.51
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 142189872) is 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone is C=Cc1[nH]c(C(=O)N2CCN(C)CC2)cc1C.O=C1Cc2cc(S(=O)(=O)Cc3ccccc3)ccc2N1.
What is the InChIKey of 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QIECBOFTDZWIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S.C13H19N3O/c17-15-9-12-8-13(6-7-14(12)16-15)20(18,19)10-11-4-2-1-3-5-11;1-4-11-10(2)9-12(14-11)13(17)16-7-5-15(3)6-8-16/h1-8H,9-10H2,(H,16,17);4,9,14H,1,5-8H2,2-3H3.
What are the key properties of 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone?
5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 520.66 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfonyl-1,3-dihydroindol-2-one;(5-ethenyl-4-methyl-1H-pyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 142189872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).