4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C32H29F3N6O2 — CID 70688181

About 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 70688181) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 70688181
• Molecular Formula: C32H29F3N6O2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.23
• IUPAC Name: 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H29F3N6O2/c1-40-12-14-41(15-13-40)29-10-7-20(16-27(29)32(33,34)35)30(42)38-23-5-2-4-22(17-23)37-24-8-9-25-26(18-21-6-3-11-36-21)31(43)39-28(25)19-24/h2-11,16-19,36-37H,12-15H2,1H3,(H,38,42)(H,39,43)/b26-18-
• InChIKey: OFRVOUXNNFZCAX-ITYLOYPMSA-N
• XLogP: 6.27
• TPSA: 92.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 70688181) is 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CN1CCN(c2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is OFRVOUXNNFZCAX-ITYLOYPMSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c1-40-12-14-41(15-13-40)29-10-7-20(16-27(29)32(33,34)35)30(42)38-23-5-2-4-22(17-23)37-24-8-9-25-26(18-21-6-3-11-36-21)31(43)39-28(25)19-24/h2-11,16-19,36-37H,12-15H2,1H3,(H,38,42)(H,39,43)/b26-18-.

What are the key properties of 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 586.62 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylpiperazin-1-yl)-N-[3-[[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 70688181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).