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

C38H38N6O4 — CID 67114157

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

methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate (PubChem CID 67114157) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate
• PubChem CID: 67114157
• Molecular Formula: C38H38N6O4
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.30
• IUPAC Name: methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21
• InChI: InChI=1S/C38H38N6O4/c1-48-38(47)24-39-37(46)25-43-18-14-26-22-30(6-12-35(26)43)41-29-4-10-33(11-5-29)44-21-15-27-23-31(7-13-36(27)44)40-28-2-8-32(9-3-28)42-19-16-34(45)17-20-42/h2-15,18,21-23,34,40-41,45H,16-17,19-20,24-25H2,1H3,(H,39,46)
• InChIKey: SVHXWCFJQANDIB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate (CID 67114157) is methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)Cn1ccc2cc(Nc3ccc(-n4ccc5cc(Nc6ccc(N7CCC(O)CC7)cc6)ccc54)cc3)ccc21.

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

The InChIKey is SVHXWCFJQANDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O4/c1-48-38(47)24-39-37(46)25-43-18-14-26-22-30(6-12-35(26)43)41-29-4-10-33(11-5-29)44-21-15-27-23-31(7-13-36(27)44)40-28-2-8-32(9-3-28)42-19-16-34(45)17-20-42/h2-15,18,21-23,34,40-41,45H,16-17,19-20,24-25H2,1H3,(H,39,46).

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

methyl 2-[[2-[5-[4-[5-[4-(4-hydroxypiperidin-1-yl)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate has a molecular weight of 642.76 g/mol, XLogP of 6.32, 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)anilino]indol-1-yl]anilino]indol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 67114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).