methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate

C23H27N3O4 — CID 174492939

IUPACmethyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)cc12
InChIInChI=1S/C23H27N3O4/c1-22(2,3)30-21(28)23(4,13-24)16-9-6-14(7-10-16)15-8-11-18-17(12-15)19(26-25-18)20(27)29-5/h6-12H,13,24H2,1-5H3,(H,25,26)
InChIKeyJQJYKAOQNWEHKR-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.57
Rot. Bonds5

About methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate

methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate (PubChem CID 174492939) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate
PubChem CID174492939
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)cc12
InChIInChI=1S/C23H27N3O4/c1-22(2,3)30-21(28)23(4,13-24)16-9-6-14(7-10-16)15-8-11-18-17(12-15)19(26-25-18)20(27)29-5/h6-12H,13,24H2,1-5H3,(H,25,26)
InChIKeyJQJYKAOQNWEHKR-UHFFFAOYSA-N
XLogP3.57
TPSA107.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate (CID 174492939) is methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate is COC(=O)c1n[nH]c2ccc(-c3ccc(C(C)(CN)C(=O)OC(C)(C)C)cc3)cc12.
What is the InChIKey of methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate?
The InChIKey is JQJYKAOQNWEHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-22(2,3)30-21(28)23(4,13-24)16-9-6-14(7-10-16)15-8-11-18-17(12-15)19(26-25-18)20(27)29-5/h6-12H,13,24H2,1-5H3,(H,25,26).
What are the key properties of methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate?
methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-amino-2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 174492939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).