2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate

C40H31BrN2O4 — CID 54694814

About 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate (PubChem CID 54694814) has the molecular formula C40H31BrN2O4 and a molecular weight of 683.60 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate.

Molecular Properties

• Compound Name: 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate
• PubChem CID: 54694814
• Molecular Formula: C40H31BrN2O4
• Molecular Weight: 683.60 g/mol
• Exact Mass: 682.15
• IUPAC Name: 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate
• SMILES: Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccc(-c3ccccc3)cc2)c(O)c2ccccc21
• InChI: InChI=1S/C40H31BrN2O4/c1-43-34-17-8-6-15-32(34)38(44)36(39(43)45)35(28-12-9-13-29(41)24-28)37-31(30-14-5-7-16-33(30)42-37)22-23-47-40(46)27-20-18-26(19-21-27)25-10-3-2-4-11-25/h2-21,24,35,42,44H,22-23H2,1H3
• InChIKey: JDCLISXTMVSWRF-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.60
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate?

The IUPAC name of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate (CID 54694814) is 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate.

What is the SMILES notation for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate?

The canonical SMILES for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate is Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCOC(=O)c2ccc(-c3ccccc3)cc2)c(O)c2ccccc21.

What is the InChIKey of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate?

The InChIKey is JDCLISXTMVSWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31BrN2O4/c1-43-34-17-8-6-15-32(34)38(44)36(39(43)45)35(28-12-9-13-29(41)24-28)37-31(30-14-5-7-16-33(30)42-37)22-23-47-40(46)27-20-18-26(19-21-27)25-10-3-2-4-11-25/h2-21,24,35,42,44H,22-23H2,1H3.

What are the key properties of 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate?

2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate has a molecular weight of 683.60 g/mol, XLogP of 8.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 4-phenylbenzoate is sourced from PubChem (CID 54694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).