ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

C48H38F6N4O4 — CID 87302299

IUPACethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3c(C)n(Cc4cccc(C(F)(F)F)c4)nc23)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O2.C23H17F3N2O2/c1-3-32-24(31)19-9-5-8-18(14-19)22-12-6-11-21-16(2)30(29-23(21)22)15-17-7-4-10-20(13-17)25(26,27)28;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h4-14H,3,15H2,1-2H3;2-12H,13H2,1H3,(H,29,30)
InChIKeyMXAPMMLQJWTSCH-UHFFFAOYSA-N
MW848.84 g/mol
LogP12.03
Rot. Bonds9

About ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (PubChem CID 87302299) has the molecular formula C48H38F6N4O4 and a molecular weight of 848.84 g/mol. Its IUPAC name is ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
PubChem CID87302299
Molecular FormulaC48H38F6N4O4
Molecular Weight848.84 g/mol
Exact Mass848.28
IUPAC Nameethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3c(C)n(Cc4cccc(C(F)(F)F)c4)nc23)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N2O2.C23H17F3N2O2/c1-3-32-24(31)19-9-5-8-18(14-19)22-12-6-11-21-16(2)30(29-23(21)22)15-17-7-4-10-20(13-17)25(26,27)28;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h4-14H,3,15H2,1-2H3;2-12H,13H2,1H3,(H,29,30)
InChIKeyMXAPMMLQJWTSCH-UHFFFAOYSA-N
XLogP12.03
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.84
LogP ≤ 512.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid 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 ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The IUPAC name of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (CID 87302299) is ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The canonical SMILES for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is CCOC(=O)c1cccc(-c2cccc3c(C)n(Cc4cccc(C(F)(F)F)c4)nc23)c1.Cc1c2cccc(-c3cccc(C(=O)O)c3)c2nn1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The InChIKey is MXAPMMLQJWTSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2.C23H17F3N2O2/c1-3-32-24(31)19-9-5-8-18(14-19)22-12-6-11-21-16(2)30(29-23(21)22)15-17-7-4-10-20(13-17)25(26,27)28;1-14-19-9-4-10-20(16-6-3-7-17(12-16)22(29)30)21(19)27-28(14)13-15-5-2-8-18(11-15)23(24,25)26/h4-14H,3,15H2,1-2H3;2-12H,13H2,1H3,(H,29,30).
What are the key properties of ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid has a molecular weight of 848.84 g/mol, XLogP of 12.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is sourced from PubChem (CID 87302299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).