(3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one

C31H32Cl2N4O3S — CID 59078868

About (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one

(3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one (PubChem CID 59078868) has the molecular formula C31H32Cl2N4O3S and a molecular weight of 611.60 g/mol. Its IUPAC name is (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one
• PubChem CID: 59078868
• Molecular Formula: C31H32Cl2N4O3S
• Molecular Weight: 611.60 g/mol
• Exact Mass: 610.16
• IUPAC Name: (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCN(C2CC2)CC1
• InChI: InChI=1S/C31H32Cl2N4O3S/c1-18-22(16-30(38)37-12-10-36(11-13-37)20-6-7-20)19(2)34-29(18)15-24-23-14-21(8-9-28(23)35-31(24)39)41(40)17-25-26(32)4-3-5-27(25)33/h3-5,8-9,14-15,20,34H,6-7,10-13,16-17H2,1-2H3,(H,35,39)/b24-15-
• InChIKey: DTCHJSRZDAUTRD-IWIPYMOSSA-N
• XLogP: 5.59
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.60
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one (CID 59078868) is (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one.

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

The canonical SMILES for (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1CC(=O)N1CCN(C2CC2)CC1.

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

The InChIKey is DTCHJSRZDAUTRD-IWIPYMOSSA-N. The full InChI is InChI=1S/C31H32Cl2N4O3S/c1-18-22(16-30(38)37-12-10-36(11-13-37)20-6-7-20)19(2)34-29(18)15-24-23-14-21(8-9-28(23)35-31(24)39)41(40)17-25-26(32)4-3-5-27(25)33/h3-5,8-9,14-15,20,34H,6-7,10-13,16-17H2,1-2H3,(H,35,39)/b24-15-.

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

(3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one has a molecular weight of 611.60 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[4-[2-(4-cyclopropylpiperazin-1-yl)-2-oxoethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-[(2,6-dichlorophenyl)methylsulfinyl]-1H-indol-2-one is sourced from PubChem (CID 59078868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).