5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C30H31Cl2FN4O4S — CID 72509331

About 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 72509331) has the molecular formula C30H31Cl2FN4O4S and a molecular weight of 633.57 g/mol. Its IUPAC name is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 72509331
• Molecular Formula: C30H31Cl2FN4O4S
• Molecular Weight: 633.57 g/mol
• Exact Mass: 632.14
• IUPAC Name: 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCCN1CCC(F)CC1
• InChI: InChI=1S/C30H31Cl2FN4O4S/c1-17-27(35-18(2)28(17)30(39)34-10-13-37-11-8-19(33)9-12-37)15-22-21-14-20(6-7-26(21)36-29(22)38)42(40,41)16-23-24(31)4-3-5-25(23)32/h3-7,14-15,19,35H,8-13,16H2,1-2H3,(H,34,39)(H,36,38)
• InChIKey: QOHLRXSAOGRLIW-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
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 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 72509331) is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

What is the SMILES notation for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCCN1CCC(F)CC1.

What is the InChIKey of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The InChIKey is QOHLRXSAOGRLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O4S/c1-17-27(35-18(2)28(17)30(39)34-10-13-37-11-8-19(33)9-12-37)15-22-21-14-20(6-7-26(21)36-29(22)38)42(40,41)16-23-24(31)4-3-5-25(23)32/h3-7,14-15,19,35H,8-13,16H2,1-2H3,(H,34,39)(H,36,38).

What are the key properties of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 633.57 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).