(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

C28H21ClF3N2O6- — CID 44629481

IUPAC(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
SMILESCOc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/p-1/t15-/m1/s1
InChIKeySCDKVHCGNOYKFK-OAHLLOKOSA-M
MW573.93 g/mol
LogP5.88
Rot. Bonds8

About (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate

(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (PubChem CID 44629481) has the molecular formula C28H21ClF3N2O6- and a molecular weight of 573.93 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
PubChem CID44629481
Molecular FormulaC28H21ClF3N2O6-
Molecular Weight573.93 g/mol
Exact Mass573.10
IUPAC Name(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate
SMILESCOc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1
InChIInChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/p-1/t15-/m1/s1
InChIKeySCDKVHCGNOYKFK-OAHLLOKOSA-M
XLogP5.88
TPSA98.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The IUPAC name of (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate (CID 44629481) is (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate.
What is the SMILES notation for (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The canonical SMILES for (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is COc1ccc2c(-c3c(C)n(Cc4cc(O[C@H](C)C(=O)[O-])ccc4Cl)c4cc(OC(F)(F)F)ccc34)noc2c1.
What is the InChIKey of (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
The InChIKey is SCDKVHCGNOYKFK-OAHLLOKOSA-M. The full InChI is InChI=1S/C28H22ClF3N2O6/c1-14-25(26-21-8-4-17(37-3)12-24(21)40-33-26)20-7-5-19(39-28(30,31)32)11-23(20)34(14)13-16-10-18(6-9-22(16)29)38-15(2)27(35)36/h4-12,15H,13H2,1-3H3,(H,35,36)/p-1/t15-/m1/s1.
What are the key properties of (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate?
(2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate has a molecular weight of 573.93 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]propanoate is sourced from PubChem (CID 44629481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).