methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

C44H43Cl3N6O5 — CID 78016206

About methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate

methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (PubChem CID 78016206) has the molecular formula C44H43Cl3N6O5 and a molecular weight of 842.22 g/mol. Its IUPAC name is methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
• PubChem CID: 78016206
• Molecular Formula: C44H43Cl3N6O5
• Molecular Weight: 842.22 g/mol
• Exact Mass: 840.24
• IUPAC Name: methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
• SMILES: COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C44H43Cl3N6O5/c1-25(31-14-12-28(45)22-33(31)47)53-24-48-38(26-9-7-6-8-10-26)40(53)37-32-15-13-29(46)23-34(32)50-39(37)41(54)51-35-21-27(42(55)57-5)11-16-36(35)52-19-17-30(18-20-52)49-43(56)58-44(2,3)4/h6-16,21-25,30,50H,17-20H2,1-5H3,(H,49,56)(H,51,54)
• InChIKey: APDYKIWNQSZRPW-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 130.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.22
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?

The IUPAC name of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate (CID 78016206) is methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate.

What is the SMILES notation for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?

The canonical SMILES for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(NC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2C(C)c2ccc(Cl)cc2Cl)c1.

What is the InChIKey of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?

The InChIKey is APDYKIWNQSZRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43Cl3N6O5/c1-25(31-14-12-28(45)22-33(31)47)53-24-48-38(26-9-7-6-8-10-26)40(53)37-32-15-13-29(46)23-34(32)50-39(37)41(54)51-35-21-27(42(55)57-5)11-16-36(35)52-19-17-30(18-20-52)49-43(56)58-44(2,3)4/h6-16,21-25,30,50H,17-20H2,1-5H3,(H,49,56)(H,51,54).

What are the key properties of methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate?

methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate has a molecular weight of 842.22 g/mol, XLogP of 10.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-chloro-3-[3-[1-(2,4-dichlorophenyl)ethyl]-5-phenylimidazol-4-yl]-1H-indole-2-carbonyl]amino]-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate is sourced from PubChem (CID 78016206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).