methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate

C40H38N6O6 — CID 67114159

About methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate

methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate (PubChem CID 67114159) has the molecular formula C40H38N6O6 and a molecular weight of 698.78 g/mol. Its IUPAC name is methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate
• PubChem CID: 67114159
• Molecular Formula: C40H38N6O6
• Molecular Weight: 698.78 g/mol
• Exact Mass: 698.29
• IUPAC Name: methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
• InChI: InChI=1S/C40H38N6O6/c1-52-38(49)24-41-37(48)25-45-18-14-28-22-30(6-12-35(28)45)42-40(51)27-4-10-33(11-5-27)46-21-15-29-23-31(7-13-36(29)46)43-39(50)26-2-8-32(9-3-26)44-19-16-34(47)17-20-44/h2-15,18,21-23,34,47H,16-17,19-20,24-25H2,1H3,(H,41,48)(H,42,51)(H,43,50)
• InChIKey: WJWKWSBNCZTELY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 146.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.78
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate (CID 67114159) is methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1ccc2cc(NC(=O)c3ccc(-n4ccc5cc(NC(=O)c6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.

What is the InChIKey of methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate?

The InChIKey is WJWKWSBNCZTELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O6/c1-52-38(49)24-41-37(48)25-45-18-14-28-22-30(6-12-35(28)45)42-40(51)27-4-10-33(11-5-27)46-21-15-29-23-31(7-13-36(29)46)43-39(50)26-2-8-32(9-3-26)44-19-16-34(47)17-20-44/h2-15,18,21-23,34,47H,16-17,19-20,24-25H2,1H3,(H,41,48)(H,42,51)(H,43,50).

What are the key properties of methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate?

methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate has a molecular weight of 698.78 g/mol, XLogP of 5.34, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[5-[[4-[5-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]indol-1-yl]benzoyl]amino]indol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 67114159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).