2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide

C27H25ClN6O4S — CID 66605078

About 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide

2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide (PubChem CID 66605078) has the molecular formula C27H25ClN6O4S and a molecular weight of 565.06 g/mol. Its IUPAC name is 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 66605078
• Molecular Formula: C27H25ClN6O4S
• Molecular Weight: 565.06 g/mol
• Exact Mass: 564.13
• IUPAC Name: 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide
• SMILES: Cc1cc(C(=O)NCCCn2ccnn2)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(Cl)c4)cc32)[nH]1
• InChI: InChI=1S/C27H25ClN6O4S/c1-17-12-23(26(35)29-8-3-10-34-11-9-30-33-34)25(31-17)15-22-21-14-20(6-7-24(21)32-27(22)36)39(37,38)16-18-4-2-5-19(28)13-18/h2,4-7,9,11-15,31H,3,8,10,16H2,1H3,(H,29,35)(H,32,36)/b22-15-
• InChIKey: DZSNSFWWXQMSJJ-JCMHNJIXSA-N
• XLogP: 3.85
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.06
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide (CID 66605078) is 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCCCn2ccnn2)c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(Cl)c4)cc32)[nH]1.

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

The InChIKey is DZSNSFWWXQMSJJ-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H25ClN6O4S/c1-17-12-23(26(35)29-8-3-10-34-11-9-30-33-34)25(31-17)15-22-21-14-20(6-7-24(21)32-27(22)36)39(37,38)16-18-4-2-5-19(28)13-18/h2,4-7,9,11-15,31H,3,8,10,16H2,1H3,(H,29,35)(H,32,36)/b22-15-.

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

2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 565.06 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[5-[(3-chlorophenyl)methylsulfonyl]-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[3-(triazol-1-yl)propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66605078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).