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

C30H32Cl2N4O4S — CID 72509257

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

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide (PubChem CID 72509257) has the molecular formula C30H32Cl2N4O4S and a molecular weight of 615.58 g/mol. Its IUPAC name is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
• PubChem CID: 72509257
• Molecular Formula: C30H32Cl2N4O4S
• Molecular Weight: 615.58 g/mol
• Exact Mass: 614.15
• IUPAC Name: 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N(C)C1CCN(C)CC1
• InChI: InChI=1S/C30H32Cl2N4O4S/c1-17-27(33-18(2)28(17)30(38)36(4)19-10-12-35(3)13-11-19)15-22-21-14-20(8-9-26(21)34-29(22)37)41(39,40)16-23-24(31)6-5-7-25(23)32/h5-9,14-15,19,33H,10-13,16H2,1-4H3,(H,34,37)
• InChIKey: QIVPEBWOZXMTLH-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.58
LogP ≤ 5	5.57
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 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide (CID 72509257) is 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-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-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide?

The canonical SMILES for 5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N(C)C1CCN(C)CC1.

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

The InChIKey is QIVPEBWOZXMTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4S/c1-17-27(33-18(2)28(17)30(38)36(4)19-10-12-35(3)13-11-19)15-22-21-14-20(8-9-26(21)34-29(22)37)41(39,40)16-23-24(31)6-5-7-25(23)32/h5-9,14-15,19,33H,10-13,16H2,1-4H3,(H,34,37).

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

5-[[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N,2,4-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 615.58 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 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-trimethyl-N-(1-methylpiperidin-4-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 72509257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).