2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C36H37N7O5 — CID 68871839

About 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 68871839) has the molecular formula C36H37N7O5 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 68871839
• Molecular Formula: C36H37N7O5
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)Nc4cccc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)c4)ccc32)c(C)c1C(=O)O
• InChI: InChI=1S/C36H37N7O5/c1-21-30(37-22(2)32(21)35(46)47)19-29-28-12-11-27(18-31(28)41-34(29)45)40-36(48)39-26-6-4-5-25(17-26)38-33(44)24-9-7-23(8-10-24)20-43-15-13-42(3)14-16-43/h4-12,17-19,37H,13-16,20H2,1-3H3,(H,38,44)(H,41,45)(H,46,47)(H2,39,40,48)
• InChIKey: SJJQGXXXYCATIT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 158.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 68871839) is 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)Nc3cc(NC(=O)Nc4cccc(NC(=O)c5ccc(CN6CCN(C)CC6)cc5)c4)ccc32)c(C)c1C(=O)O.

What is the InChIKey of 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The InChIKey is SJJQGXXXYCATIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5/c1-21-30(37-22(2)32(21)35(46)47)19-29-28-12-11-27(18-31(28)41-34(29)45)40-36(48)39-26-6-4-5-25(17-26)38-33(44)24-9-7-23(8-10-24)20-43-15-13-42(3)14-16-43/h4-12,17-19,37H,13-16,20H2,1-3H3,(H,38,44)(H,41,45)(H,46,47)(H2,39,40,48).

What are the key properties of 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 647.74 g/mol, XLogP of 5.47, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[[6-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 68871839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).