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

C36H37ClN6O4 — CID 66675953

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

5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 66675953) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• PubChem CID: 66675953
• Molecular Formula: C36H37ClN6O4
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.26
• IUPAC Name: 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• SMILES: CCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)C5=Cc4[nH]c(C)c(C(=O)O)c4C)c3)cc2Cl)CC1
• InChI: InChI=1S/C36H37ClN6O4/c1-4-42-12-14-43(15-13-42)20-24-9-8-23(16-30(24)37)34(44)40-26-7-5-6-25(17-26)39-27-10-11-28-29(35(45)41-32(28)18-27)19-31-21(2)33(36(46)47)22(3)38-31/h5-11,16-19,38-39H,4,12-15,20H2,1-3H3,(H,40,44)(H,41,45)(H,46,47)
• InChIKey: JQXXKRRIKVBYHN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 129.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
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 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 66675953) is 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is CCN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)C5=Cc4[nH]c(C)c(C(=O)O)c4C)c3)cc2Cl)CC1.

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

The InChIKey is JQXXKRRIKVBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-4-42-12-14-43(15-13-42)20-24-9-8-23(16-30(24)37)34(44)40-26-7-5-6-25(17-26)39-27-10-11-28-29(35(45)41-32(28)18-27)19-31-21(2)33(36(46)47)22(3)38-31/h5-11,16-19,38-39H,4,12-15,20H2,1-3H3,(H,40,44)(H,41,45)(H,46,47).

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

5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 653.18 g/mol, XLogP of 6.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[3-[[3-chloro-4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 66675953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).