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

C35H33F3N2O4 — CID 54689506

IUPAC2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate
SMILESCn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21
InChIInChI=1S/C35H33F3N2O4/c1-40-28-14-8-6-12-26(28)32(41)30(33(40)42)29(21-15-17-23(18-16-21)35(36,37)38)31-25(24-11-5-7-13-27(24)39-31)19-20-44-34(43)22-9-3-2-4-10-22/h5-8,11-18,22,29,39,41H,2-4,9-10,19-20H2,1H3
InChIKeyHJJRLNWKWBKVNV-UHFFFAOYSA-N
MW602.65 g/mol
LogP7.59
Rot. Bonds7

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

2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate (PubChem CID 54689506) has the molecular formula C35H33F3N2O4 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate
PubChem CID54689506
Molecular FormulaC35H33F3N2O4
Molecular Weight602.65 g/mol
Exact Mass602.24
IUPAC Name2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate
SMILESCn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21
InChIInChI=1S/C35H33F3N2O4/c1-40-28-14-8-6-12-26(28)32(41)30(33(40)42)29(21-15-17-23(18-16-21)35(36,37)38)31-25(24-11-5-7-13-27(24)39-31)19-20-44-34(43)22-9-3-2-4-10-22/h5-8,11-18,22,29,39,41H,2-4,9-10,19-20H2,1H3
InChIKeyHJJRLNWKWBKVNV-UHFFFAOYSA-N
XLogP7.59
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate?
The IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate (CID 54689506) is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate.
What is the SMILES notation for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate?
The canonical SMILES for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate is Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)C2CCCCC2)c(O)c2ccccc21.
What is the InChIKey of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate?
The InChIKey is HJJRLNWKWBKVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N2O4/c1-40-28-14-8-6-12-26(28)32(41)30(33(40)42)29(21-15-17-23(18-16-21)35(36,37)38)31-25(24-11-5-7-13-27(24)39-31)19-20-44-34(43)22-9-3-2-4-10-22/h5-8,11-18,22,29,39,41H,2-4,9-10,19-20H2,1H3.
What are the key properties of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate?
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate has a molecular weight of 602.65 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl cyclohexanecarboxylate is sourced from PubChem (CID 54689506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).