tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate

C22H23N5O5 — CID 58506065

IUPACtert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C22H23N5O5/c1-12-23-19(32-25-12)18-10-14-9-13(17-11-15(20(28)30-6)24-26(17)5)7-8-16(14)27(18)21(29)31-22(2,3)4/h7-11H,1-6H3
InChIKeyXNUDXXWOKSFNEC-UHFFFAOYSA-N
MW437.46 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate

tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate (PubChem CID 58506065) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
PubChem CID58506065
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Nametert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C22H23N5O5/c1-12-23-19(32-25-12)18-10-14-9-13(17-11-15(20(28)30-6)24-26(17)5)7-8-16(14)27(18)21(29)31-22(2,3)4/h7-11H,1-6H3
InChIKeyXNUDXXWOKSFNEC-UHFFFAOYSA-N
XLogP3.97
TPSA114.27 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 5-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate
CID 70668998
ethyl 1-methyl-5-[2-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrazole-3-carboxylate
CID 90275682
tert-butyl 5-[2-ethoxycarbonyl-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate;5-methyl-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 160545683
tert-butyl 5-methoxy-2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indole-1-carboxylate
CID 24807321
methyl 5-(4-ethoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62269593
tert-butyl 2-(3-tert-butylphenyl)-5-(2-methoxy-2-oxoethyl)sulfanylindole-1-carboxylate
CID 172609062
1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 135887171
1-[1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-inden-5-yl]pyrazol-3-yl]-3-thiophen-2-ylpropan-1-one
CID 58506077
methyl 2-fluoro-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoate
CID 172533149
tert-butyl 5-[1-(tert-butylamino)-2-methyl-1-oxopropan-2-yl]-2-(3,5-dimethylphenyl)indole-1-carboxylate
CID 25101372
tert-butyl 4-[cyclopropyl-[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]piperidine-1-carboxylate
CID 118300916
methyl 5-(2-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 62267837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate (CID 58506065) is tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate is COC(=O)c1cc(-c2ccc3c(c2)cc(-c2nc(C)no2)n3C(=O)OC(C)(C)C)n(C)n1.
What is the InChIKey of tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
The InChIKey is XNUDXXWOKSFNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-12-23-19(32-25-12)18-10-14-9-13(17-11-15(20(28)30-6)24-26(17)5)7-8-16(14)27(18)21(29)31-22(2,3)4/h7-11H,1-6H3.
What are the key properties of tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate?
tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate has a molecular weight of 437.46 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-methoxycarbonyl-1-methylpyrazol-5-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)indole-1-carboxylate is sourced from PubChem (CID 58506065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).