5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

C33H29F3N6O4 — CID 70692373

About 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid

5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 70692373) has the molecular formula C33H29F3N6O4 and a molecular weight of 630.63 g/mol. Its IUPAC name is 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• PubChem CID: 70692373
• Molecular Formula: C33H29F3N6O4
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.22
• IUPAC Name: 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid
• SMILES: CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C33H29F3N6O4/c1-41-7-9-42(10-8-41)26-13-19(11-21(14-26)33(34,35)36)30(43)39-23-4-2-3-22(15-23)38-24-5-6-27-28(31(44)40-29(27)17-24)16-25-12-20(18-37-25)32(45)46/h2-6,11-18,37-38H,7-10H2,1H3,(H,39,43)(H,40,44)(H,45,46)/b28-16-
• InChIKey: FWZMHIPXROINAE-NTFVMDSBSA-N
• XLogP: 5.97
• TPSA: 129.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	5.97
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-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 70692373) is 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid.

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

The canonical SMILES for 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is CN1CCN(c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cc(C(=O)O)c[nH]4)c3)cc(C(F)(F)F)c2)CC1.

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

The InChIKey is FWZMHIPXROINAE-NTFVMDSBSA-N. The full InChI is InChI=1S/C33H29F3N6O4/c1-41-7-9-42(10-8-41)26-13-19(11-21(14-26)33(34,35)36)30(43)39-23-4-2-3-22(15-23)38-24-5-6-27-28(31(44)40-29(27)17-24)16-25-12-20(18-37-25)32(45)46/h2-6,11-18,37-38H,7-10H2,1H3,(H,39,43)(H,40,44)(H,45,46)/b28-16-.

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

5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 630.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[6-[3-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzoyl]amino]anilino]-2-oxo-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 70692373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).