tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate

C25H29N5O3 — CID 58559212

IUPACtert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
SMILESCn1nc(-c2nc(-c3cccc4c3ccn4C(=O)OC(C)(C)C)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H29N5O3/c1-24(2,3)32-23(31)30-13-11-15-16(8-7-9-18(15)30)21-26-22(33-28-21)20-17-10-12-25(4,5)14-19(17)29(6)27-20/h7-9,11,13H,10,12,14H2,1-6H3
InChIKeyVETWELZGDZVHAT-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.39
Rot. Bonds2

About tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate

tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate (PubChem CID 58559212) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
PubChem CID58559212
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Nametert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate
SMILESCn1nc(-c2nc(-c3cccc4c3ccn4C(=O)OC(C)(C)C)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C25H29N5O3/c1-24(2,3)32-23(31)30-13-11-15-16(8-7-9-18(15)30)21-26-22(33-28-21)20-17-10-12-25(4,5)14-19(17)29(6)27-20/h7-9,11,13H,10,12,14H2,1-6H3
InChIKeyVETWELZGDZVHAT-UHFFFAOYSA-N
XLogP5.39
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate (CID 58559212) is tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate is Cn1nc(-c2nc(-c3cccc4c3ccn4C(=O)OC(C)(C)C)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
The InChIKey is VETWELZGDZVHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-24(2,3)32-23(31)30-13-11-15-16(8-7-9-18(15)30)21-26-22(33-28-21)20-17-10-12-25(4,5)14-19(17)29(6)27-20/h7-9,11,13H,10,12,14H2,1-6H3.
What are the key properties of tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate?
tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 58559212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).