2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C30H25N3O5 — CID 66675215

About 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 66675215) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 66675215
• Molecular Formula: C30H25N3O5
• Molecular Weight: 507.55 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1cccc(C(=O)Nc2cccc(Oc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(C(=O)O)c3C)c2)c1
• InChI: InChI=1S/C30H25N3O5/c1-16-6-4-7-19(12-16)28(34)32-20-8-5-9-21(13-20)38-22-10-11-23-24(29(35)33-26(23)14-22)15-25-17(2)27(30(36)37)18(3)31-25/h4-15,31H,1-3H3,(H,32,34)(H,33,35)(H,36,37)/b24-15-
• InChIKey: WUBZCCNSYKEAME-IWIPYMOSSA-N
• XLogP: 6.18
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 66675215) is 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1cccc(C(=O)Nc2cccc(Oc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)c(C(=O)O)c3C)c2)c1.

What is the InChIKey of 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is WUBZCCNSYKEAME-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-16-6-4-7-19(12-16)28(34)32-20-8-5-9-21(13-20)38-22-10-11-23-24(29(35)33-26(23)14-22)15-25-17(2)27(30(36)37)18(3)31-25/h4-15,31H,1-3H3,(H,32,34)(H,33,35)(H,36,37)/b24-15-.

What are the key properties of 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 507.55 g/mol, XLogP of 6.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[(Z)-[6-[3-[(3-methylbenzoyl)amino]phenoxy]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).