5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C25H23ClN6O4 — CID 10142102

About 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 10142102) has the molecular formula C25H23ClN6O4 and a molecular weight of 506.95 g/mol. Its IUPAC name is 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 10142102
• Molecular Formula: C25H23ClN6O4
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.15
• IUPAC Name: 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(O)Cn1n[n+]([O-])c2ccccc21
• InChI: InChI=1S/C25H23ClN6O4/c1-13-20(10-18-17-9-15(26)7-8-19(17)29-24(18)34)28-14(2)23(13)25(35)27-11-16(33)12-31-21-5-3-4-6-22(21)32(36)30-31/h3-10,16,28,33H,11-12H2,1-2H3,(H,27,35)(H,29,34)/b18-10-
• InChIKey: DWWADEITBSUIGT-ZDLGFXPLSA-N
• XLogP: 2.55
• TPSA: 138.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 10142102) is 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(O)Cn1n[n+]([O-])c2ccccc21.

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

The InChIKey is DWWADEITBSUIGT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C25H23ClN6O4/c1-13-20(10-18-17-9-15(26)7-8-19(17)29-24(18)34)28-14(2)23(13)25(35)27-11-16(33)12-31-21-5-3-4-6-22(21)32(36)30-31/h3-10,16,28,33H,11-12H2,1-2H3,(H,27,35)(H,29,34)/b18-10-.

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

5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 506.95 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-oxidobenzotriazol-3-ium-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 10142102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).