2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

C36H29F3N2O5 — CID 54694865

IUPAC2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C36H29F3N2O5/c1-41-29-14-8-6-12-27(29)34(43)32(35(41)44)31(23-15-17-24(18-16-23)46-36(37,38)39)33-26(25-11-5-7-13-28(25)40-33)19-20-45-30(42)21-22-9-3-2-4-10-22/h2-18,31,40,43H,19-21H2,1H3
InChIKeyHNKMYVBEYXYQPQ-UHFFFAOYSA-N
MW626.63 g/mol
LogP7.13
Rot. Bonds9

About 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (PubChem CID 54694865) has the molecular formula C36H29F3N2O5 and a molecular weight of 626.63 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
PubChem CID54694865
Molecular FormulaC36H29F3N2O5
Molecular Weight626.63 g/mol
Exact Mass626.20
IUPAC Name2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate
SMILESCn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C36H29F3N2O5/c1-41-29-14-8-6-12-27(29)34(43)32(35(41)44)31(23-15-17-24(18-16-23)46-36(37,38)39)33-26(25-11-5-7-13-28(25)40-33)19-20-45-30(42)21-22-9-3-2-4-10-22/h2-18,31,40,43H,19-21H2,1H3
InChIKeyHNKMYVBEYXYQPQ-UHFFFAOYSA-N
XLogP7.13
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate (CID 54694865) is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate.
What is the SMILES notation for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The canonical SMILES for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is Cn1c(=O)c(C(c2ccc(OC(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)Cc2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
The InChIKey is HNKMYVBEYXYQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N2O5/c1-41-29-14-8-6-12-27(29)34(43)32(35(41)44)31(23-15-17-24(18-16-23)46-36(37,38)39)33-26(25-11-5-7-13-28(25)40-33)19-20-45-30(42)21-22-9-3-2-4-10-22/h2-18,31,40,43H,19-21H2,1H3.
What are the key properties of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate?
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate has a molecular weight of 626.63 g/mol, XLogP of 7.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethoxy)phenyl]methyl]-1H-indol-3-yl]ethyl 2-phenylacetate is sourced from PubChem (CID 54694865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).