methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate

C18H13F3N4O3 — CID 137014405

IUPACmethyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1ccnc2cc(-c3c4cc(OC(F)(F)F)ccc4nn3C)[nH]c12
InChIInChI=1S/C18H13F3N4O3/c1-25-16(11-7-9(28-18(19,20)21)3-4-12(11)24-25)14-8-13-15(23-14)10(5-6-22-13)17(26)27-2/h3-8,23H,1-2H3
InChIKeyCILWFXSDDNGVOE-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.80
Rot. Bonds3

About methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate

methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate (PubChem CID 137014405) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate
PubChem CID137014405
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Namemethyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate
SMILESCOC(=O)c1ccnc2cc(-c3c4cc(OC(F)(F)F)ccc4nn3C)[nH]c12
InChIInChI=1S/C18H13F3N4O3/c1-25-16(11-7-9(28-18(19,20)21)3-4-12(11)24-25)14-8-13-15(23-14)10(5-6-22-13)17(26)27-2/h3-8,23H,1-2H3
InChIKeyCILWFXSDDNGVOE-UHFFFAOYSA-N
XLogP3.80
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate?
The IUPAC name of methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate (CID 137014405) is methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate.
What is the SMILES notation for methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate?
The canonical SMILES for methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate is COC(=O)c1ccnc2cc(-c3c4cc(OC(F)(F)F)ccc4nn3C)[nH]c12.
What is the InChIKey of methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate?
The InChIKey is CILWFXSDDNGVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c1-25-16(11-7-9(28-18(19,20)21)3-4-12(11)24-25)14-8-13-15(23-14)10(5-6-22-13)17(26)27-2/h3-8,23H,1-2H3.
What are the key properties of methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate?
methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate has a molecular weight of 390.32 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylate is sourced from PubChem (CID 137014405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).