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

C28H26Cl2N6O5S — CID 59077744

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

5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 59077744) has the molecular formula C28H26Cl2N6O5S and a molecular weight of 629.53 g/mol. Its IUPAC name is 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 59077744
• Molecular Formula: C28H26Cl2N6O5S
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.11
• IUPAC Name: 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC(O)Cn1ccnn1
• InChI: InChI=1S/C28H26Cl2N6O5S/c1-15-25(33-16(2)26(15)28(39)31-12-17(37)13-36-9-8-32-35-36)11-20-19-10-18(6-7-24(19)34-27(20)38)42(40,41)14-21-22(29)4-3-5-23(21)30/h3-11,17,33,37H,12-14H2,1-2H3,(H,31,39)(H,34,38)/b20-11-
• InChIKey: MTKGYMXIOXYZPR-JAIQZWGSSA-N
• XLogP: 3.79
• TPSA: 159.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?

The IUPAC name of 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 59077744) is 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC(O)Cn1ccnn1.

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

The InChIKey is MTKGYMXIOXYZPR-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H26Cl2N6O5S/c1-15-25(33-16(2)26(15)28(39)31-12-17(37)13-36-9-8-32-35-36)11-20-19-10-18(6-7-24(19)34-27(20)38)42(40,41)14-21-22(29)4-3-5-23(21)30/h3-11,17,33,37H,12-14H2,1-2H3,(H,31,39)(H,34,38)/b20-11-.

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

5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 629.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[5-[(2,6-dichlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-hydroxy-3-(triazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 59077744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).