3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one

C25H32N4O4S — CID 72509811

IUPAC3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
SMILESC=C(C)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)C2=Cc1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C25H32N4O4S/c1-15(2)14-34(32,33)18-6-7-21-19(12-18)20(24(30)27-21)13-22-16(3)23(17(4)26-22)25(31)29-10-8-28(5)9-11-29/h7,12-13,18,26H,1,6,8-11,14H2,2-5H3,(H,27,30)
InChIKeySKEZJXLMMSTSGW-UHFFFAOYSA-N
MW484.62 g/mol
LogP2.11
Rot. Bonds5

About 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one (PubChem CID 72509811) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
PubChem CID72509811
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
SMILESC=C(C)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)C2=Cc1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C
InChIInChI=1S/C25H32N4O4S/c1-15(2)14-34(32,33)18-6-7-21-19(12-18)20(24(30)27-21)13-22-16(3)23(17(4)26-22)25(31)29-10-8-28(5)9-11-29/h7,12-13,18,26H,1,6,8-11,14H2,2-5H3,(H,27,30)
InChIKeySKEZJXLMMSTSGW-UHFFFAOYSA-N
XLogP2.11
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
CID 59078858
(3Z)-5-[dihydroxy-[(E)-4-isocyanobut-2-enyl]-λ4-sulfanyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 59078783
5-(cyclohexa-1,5-dien-1-ylmethylsulfonyl)-3-[[4-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 90987279
5-[(5-chloro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-N-[2-(3,5-dimethylpiperazin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72595714
N-[2-[di(propan-2-yl)amino]ethyl]-5-[[5-[(2-fluorophenyl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72509785
5-[(Z)-(5-fluoro-2-oxo-5,6-dihydro-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrrole-3-carboxamide
CID 59918306
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 59078917
2-[[5-[(Z)-[5-[(4-carboxy-6-nitrocyclohexa-1,3-dien-1-yl)methylsulfonyl]-2-oxo-5,6-dihydro-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethyl-diethylazanium
CID 59078887
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one
CID 59077616
5-[(4-bromophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91566615
(3Z,4Z,5E)-4-[2-[(E)-but-2-enyl]sulfanylethylidene]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-ethylidenepyrrolidin-2-one
CID 59078862

Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?
The IUPAC name of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one (CID 72509811) is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one.
What is the SMILES notation for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?
The canonical SMILES for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one is C=C(C)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)C2=Cc1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C.
What is the InChIKey of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?
The InChIKey is SKEZJXLMMSTSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-15(2)14-34(32,33)18-6-7-21-19(12-18)20(24(30)27-21)13-22-16(3)23(17(4)26-22)25(31)29-10-8-28(5)9-11-29/h7,12-13,18,26H,1,6,8-11,14H2,2-5H3,(H,27,30).
What are the key properties of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one has a molecular weight of 484.62 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one is sourced from PubChem (CID 72509811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).