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

C25H25ClN6O4 — CID 69066161

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

5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 69066161) has the molecular formula C25H25ClN6O4 and a molecular weight of 508.97 g/mol. Its IUPAC name is 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• PubChem CID: 69066161
• Molecular Formula: C25H25ClN6O4
• Molecular Weight: 508.97 g/mol
• Exact Mass: 508.16
• IUPAC Name: 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(O)CN1NN(O)c2ccccc21
• InChI: InChI=1S/C25H25ClN6O4/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/h3-10,16,28,30,33,36H,11-12H2,1-2H3,(H,27,35)(H,29,34)
• InChIKey: ZHRWYLYKJIONDF-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 132.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.97
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 69066161) is 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

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

The canonical SMILES for 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=C2C(=O)Nc3ccc(Cl)cc32)c(C)c1C(=O)NCC(O)CN1NN(O)c2ccccc21.

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

The InChIKey is ZHRWYLYKJIONDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O4/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/h3-10,16,28,30,33,36H,11-12H2,1-2H3,(H,27,35)(H,29,34).

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

5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 508.97 g/mol, XLogP of 3.00, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-3-(3-hydroxy-2H-benzotriazol-1-yl)propyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 69066161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).