methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate

C38H33Cl2N7O4 — CID 166344531

About methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate

methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate (PubChem CID 166344531) has the molecular formula C38H33Cl2N7O4 and a molecular weight of 722.63 g/mol. Its IUPAC name is methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
• PubChem CID: 166344531
• Molecular Formula: C38H33Cl2N7O4
• Molecular Weight: 722.63 g/mol
• Exact Mass: 721.20
• IUPAC Name: methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate
• SMILES: COC(=O)C(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C1CC(NC(=O)c2cncc(-n3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)c2)C1
• InChI: InChI=1S/C38H33Cl2N7O4/c1-45(35(38(50)51-2)25-12-13-31(39)32(40)17-25)37(49)26-14-28(15-26)42-36(48)27-16-30(20-41-19-27)47-22-29(43-44-47)21-46-33-11-7-6-10-24(33)18-34(46)23-8-4-3-5-9-23/h3-13,16-20,22,26,28,35H,14-15,21H2,1-2H3,(H,42,48)
• InChIKey: ICMZSNLZSWTWLB-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 124.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.63
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate?

The IUPAC name of methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate (CID 166344531) is methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate.

What is the SMILES notation for methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate?

The canonical SMILES for methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate is COC(=O)C(c1ccc(Cl)c(Cl)c1)N(C)C(=O)C1CC(NC(=O)c2cncc(-n3cc(Cn4c(-c5ccccc5)cc5ccccc54)nn3)c2)C1.

What is the InChIKey of methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate?

The InChIKey is ICMZSNLZSWTWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2N7O4/c1-45(35(38(50)51-2)25-12-13-31(39)32(40)17-25)37(49)26-14-28(15-26)42-36(48)27-16-30(20-41-19-27)47-22-29(43-44-47)21-46-33-11-7-6-10-24(33)18-34(46)23-8-4-3-5-9-23/h3-13,16-20,22,26,28,35H,14-15,21H2,1-2H3,(H,42,48).

What are the key properties of methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate?

methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate has a molecular weight of 722.63 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3,4-dichlorophenyl)-2-[methyl-[3-[[5-[4-[(2-phenylindol-1-yl)methyl]triazol-1-yl]pyridine-3-carbonyl]amino]cyclobutanecarbonyl]amino]acetate is sourced from PubChem (CID 166344531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).