methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

C30H30F3N3O3 — CID 155390676

IUPACmethyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2nn(CC(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C30H30F3N3O3/c1-18(2)17-36-25-7-5-6-23(16-20-8-14-24(15-9-20)30(31,32)33)26(25)27(35-36)28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4/h5-15,18-19H,16-17H2,1-4H3,(H,34,37)
InChIKeyLQAPKUYCTXWOOK-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.58
Rot. Bonds8

About methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate

methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (PubChem CID 155390676) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
PubChem CID155390676
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Namemethyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)NC(=O)c2nn(CC(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1
InChIInChI=1S/C30H30F3N3O3/c1-18(2)17-36-25-7-5-6-23(16-20-8-14-24(15-9-20)30(31,32)33)26(25)27(35-36)28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4/h5-15,18-19H,16-17H2,1-4H3,(H,34,37)
InChIKeyLQAPKUYCTXWOOK-UHFFFAOYSA-N
XLogP6.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate (CID 155390676) is methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)NC(=O)c2nn(CC(C)C)c3cccc(Cc4ccc(C(F)(F)F)cc4)c23)cc1.
What is the InChIKey of methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
The InChIKey is LQAPKUYCTXWOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-18(2)17-36-25-7-5-6-23(16-20-8-14-24(15-9-20)30(31,32)33)26(25)27(35-36)28(37)34-19(3)21-10-12-22(13-11-21)29(38)39-4/h5-15,18-19H,16-17H2,1-4H3,(H,34,37).
What are the key properties of methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate?
methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate has a molecular weight of 537.58 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[1-(2-methylpropyl)-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 155390676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).