(3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one

C29H30Cl2N4O4S — CID 59077551

About (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one

(3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 59077551) has the molecular formula C29H30Cl2N4O4S and a molecular weight of 601.56 g/mol. Its IUPAC name is (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 59077551
• Molecular Formula: C29H30Cl2N4O4S
• Molecular Weight: 601.56 g/mol
• Exact Mass: 600.14
• IUPAC Name: (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: CC(=O)N1CCN(Cc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)Cc5c(Cl)cccc5Cl)cc43)c2C)CC1
• InChI: InChI=1S/C29H30Cl2N4O4S/c1-17-23(15-34-9-11-35(12-10-34)19(3)36)18(2)32-28(17)14-22-21-13-20(7-8-27(21)33-29(22)37)40(38,39)16-24-25(30)5-4-6-26(24)31/h4-8,13-14,32H,9-12,15-16H2,1-3H3,(H,33,37)/b22-14-
• InChIKey: ZMFQPTHGZUQSFM-HMAPJEAMSA-N
• XLogP: 5.07
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one (CID 59077551) is (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is CC(=O)N1CCN(Cc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(S(=O)(=O)Cc5c(Cl)cccc5Cl)cc43)c2C)CC1.

What is the InChIKey of (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

The InChIKey is ZMFQPTHGZUQSFM-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4S/c1-17-23(15-34-9-11-35(12-10-34)19(3)36)18(2)32-28(17)14-22-21-13-20(7-8-27(21)33-29(22)37)40(38,39)16-24-25(30)5-4-6-26(24)31/h4-8,13-14,32H,9-12,15-16H2,1-3H3,(H,33,37)/b22-14-.

What are the key properties of (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one?

(3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 601.56 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[(4-acetylpiperazin-1-yl)methyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 59077551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).