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

C35H28F2N2O4 — CID 54694778

IUPAC2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2cc(F)ccc2F)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=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
InChIKeyIKCFWJHFCYODCI-UHFFFAOYSA-N
MW578.62 g/mol
LogP6.51
Rot. Bonds8

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 Name2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
PubChem CID54694778
Molecular FormulaC35H28F2N2O4
Molecular Weight578.62 g/mol
Exact Mass578.20
IUPAC Name2-[2-[(2,5-difluorophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2cc(F)ccc2F)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=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
InChIKeyIKCFWJHFCYODCI-UHFFFAOYSA-N
XLogP6.51
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.62
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).