2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

C35H28F2N2O4 — CID 54694778

About 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (PubChem CID 54694778) has the molecular formula C35H28F2N2O4 and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.

Molecular Properties

• Compound Name: 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
• PubChem CID: 54694778
• Molecular Formula: C35H28F2N2O4
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
• SMILES: Cn1c(=O)c(C(c2cc(F)ccc2F)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
• InChI: InChI=1S/C35H28F2N2O4/c1-39-29-14-8-6-12-25(29)34(41)32(35(39)42)31(26-20-22(36)15-16-27(26)37)33-24(23-11-5-7-13-28(23)38-33)17-18-43-30(40)19-21-9-3-2-4-10-21/h2-16,20,31,38,41H,17-19H2,1H3
• InChIKey: IKCFWJHFCYODCI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 84.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?

The IUPAC name of 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (CID 54694778) is 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.

What is the SMILES notation for 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?

The canonical SMILES for 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is Cn1c(=O)c(C(c2cc(F)ccc2F)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21.

What is the InChIKey of 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?

The InChIKey is IKCFWJHFCYODCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N2O4/c1-39-29-14-8-6-12-25(29)34(41)32(35(39)42)31(26-20-22(36)15-16-27(26)37)33-24(23-11-5-7-13-28(23)38-33)17-18-43-30(40)19-21-9-3-2-4-10-21/h2-16,20,31,38,41H,17-19H2,1H3.

What are the key properties of 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?

2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate has a molecular weight of 578.62 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 54694778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).