3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C32H28F3N5O2 — CID 59804350

About 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 59804350) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 59804350
• Molecular Formula: C32H28F3N5O2
• Molecular Weight: 571.60 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CN1CCN(c2cc(C(=O)Nc3cccc(-c4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C32H28F3N5O2/c1-39-10-12-40(13-11-39)26-16-22(14-23(18-26)32(33,34)35)30(41)37-25-5-2-4-20(15-25)21-7-8-27-28(19-24-6-3-9-36-24)31(42)38-29(27)17-21/h2-9,14-19,36H,10-13H2,1H3,(H,37,41)(H,38,42)/b28-19-
• InChIKey: LPHLNWAJEULBLZ-USHMODERSA-N
• XLogP: 6.20
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.60
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
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 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 59804350) is 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is CN1CCN(c2cc(C(=O)Nc3cccc(-c4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is LPHLNWAJEULBLZ-USHMODERSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-39-10-12-40(13-11-39)26-16-22(14-23(18-26)32(33,34)35)30(41)37-25-5-2-4-20(15-25)21-7-8-27-28(19-24-6-3-9-36-24)31(42)38-29(27)17-21/h2-9,14-19,36H,10-13H2,1H3,(H,37,41)(H,38,42)/b28-19-.

What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide?

3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 571.60 g/mol, XLogP of 6.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylpiperazin-1-yl)-N-[3-[(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59804350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).