tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate

C26H34ClN5O3 — CID 70882683

IUPACtert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate
SMILESCCn1nc(-c2nc(-c3ccc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H34ClN5O3/c1-7-32-20-15-26(5,6)12-10-17(20)22(30-32)24-29-23(31-35-24)16-8-9-19(18(27)14-16)28-13-11-21(33)34-25(2,3)4/h8-9,14,28H,7,10-13,15H2,1-6H3
InChIKeyAOVFUBSJTCONPQ-UHFFFAOYSA-N
MW500.04 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate

tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate (PubChem CID 70882683) has the molecular formula C26H34ClN5O3 and a molecular weight of 500.04 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate
PubChem CID70882683
Molecular FormulaC26H34ClN5O3
Molecular Weight500.04 g/mol
Exact Mass499.24
IUPAC Nametert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate
SMILESCCn1nc(-c2nc(-c3ccc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)c2c1CC(C)(C)CC2
InChIInChI=1S/C26H34ClN5O3/c1-7-32-20-15-26(5,6)12-10-17(20)22(30-32)24-29-23(31-35-24)16-8-9-19(18(27)14-16)28-13-11-21(33)34-25(2,3)4/h8-9,14,28H,7,10-13,15H2,1-6H3
InChIKeyAOVFUBSJTCONPQ-UHFFFAOYSA-N
XLogP5.93
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.04
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate
CID 58559014
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]propanoic acid
CID 58559218
methyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propanoate
CID 58559100
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2-methylphenyl]ethanamine
CID 58559097
2-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]acetaldehyde
CID 58559068
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1,2,4-oxadiazole
CID 58559179
methyl 3-cyclopropyl-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzoate
CID 58559173
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
CID 123388286
3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
CID 58559290
[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]methyl 1-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]piperidine-4-carboxylate
CID 91172238
3-[3-ethyl-5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-6-methyl-2-pyridinyl]propanoic acid
CID 46239443
3-[4-[3-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-5-yl]-2,6-dimethoxyphenyl]propanoic acid
CID 67419911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate?
The IUPAC name of tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate (CID 70882683) is tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate?
The canonical SMILES for tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate is CCn1nc(-c2nc(-c3ccc(NCCC(=O)OC(C)(C)C)c(Cl)c3)no2)c2c1CC(C)(C)CC2.
What is the InChIKey of tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate?
The InChIKey is AOVFUBSJTCONPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O3/c1-7-32-20-15-26(5,6)12-10-17(20)22(30-32)24-29-23(31-35-24)16-8-9-19(18(27)14-16)28-13-11-21(33)34-25(2,3)4/h8-9,14,28H,7,10-13,15H2,1-6H3.
What are the key properties of tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate?
tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate has a molecular weight of 500.04 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]anilino]propanoate is sourced from PubChem (CID 70882683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).