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

C35H25F3N6O2 — CID 59804347

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

N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 59804347) has the molecular formula C35H25F3N6O2 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• PubChem CID: 59804347
• Molecular Formula: C35H25F3N6O2
• Molecular Weight: 618.62 g/mol
• Exact Mass: 618.20
• IUPAC Name: N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C35H25F3N6O2/c1-20-18-44(19-40-20)27-12-21(11-23(14-27)35(36,37)38)33(45)42-25-6-4-5-24(15-25)41-26-9-10-29-30(34(46)43-32(29)16-26)13-22-17-39-31-8-3-2-7-28(22)31/h2-19,39,41H,1H3,(H,42,45)(H,43,46)/b30-13-
• InChIKey: AOERNQTXCBAACN-YNFMAFFXSA-N
• XLogP: 8.17
• TPSA: 103.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.62
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 59804347) is N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4c[nH]c5ccccc45)c3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is AOERNQTXCBAACN-YNFMAFFXSA-N. The full InChI is InChI=1S/C35H25F3N6O2/c1-20-18-44(19-40-20)27-12-21(11-23(14-27)35(36,37)38)33(45)42-25-6-4-5-24(15-25)41-26-9-10-29-30(34(46)43-32(29)16-26)13-22-17-39-31-8-3-2-7-28(22)31/h2-19,39,41H,1H3,(H,42,45)(H,43,46)/b30-13-.

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

N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 618.62 g/mol, XLogP of 8.17, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3Z)-3-(1H-indol-3-ylmethylidene)-2-oxo-1H-indol-6-yl]amino]phenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59804347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).