3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C31H23F3N6O2 — CID 173118714

About 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 173118714) has the molecular formula C31H23F3N6O2 and a molecular weight of 568.56 g/mol. Its IUPAC name is 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 173118714
• Molecular Formula: C31H23F3N6O2
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.18
• IUPAC Name: 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1c[nH]c(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)C(=Cc4ccc[nH]4)C(=O)N5)c3)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C31H23F3N6O2/c1-17-16-36-28(37-17)18-10-19(12-20(11-18)31(32,33)34)29(41)39-23-5-2-4-22(13-23)38-24-7-8-27-25(15-24)26(30(42)40-27)14-21-6-3-9-35-21/h2-16,35,38H,1H3,(H,36,37)(H,39,41)(H,40,42)
• InChIKey: KHBOJMIHQRLWBK-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 114.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
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-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 173118714) is 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1c[nH]c(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)C(=Cc4ccc[nH]4)C(=O)N5)c3)cc(C(F)(F)F)c2)n1.

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

The InChIKey is KHBOJMIHQRLWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F3N6O2/c1-17-16-36-28(37-17)18-10-19(12-20(11-18)31(32,33)34)29(41)39-23-5-2-4-22(13-23)38-24-7-8-27-25(15-24)26(30(42)40-27)14-21-6-3-9-35-21/h2-16,35,38H,1H3,(H,36,37)(H,39,41)(H,40,42).

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

3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 568.56 g/mol, XLogP of 7.22, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-1H-imidazol-2-yl)-N-[3-[[2-oxo-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-5-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 173118714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).