3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one

C23H27N3O3 — CID 176944864

IUPAC3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc2cc(C3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)CC12CC2
InChIInChI=1S/C23H27N3O3/c1-14-10-17-11-15(16-6-9-28-21(2,3)12-16)4-5-18(17)26(14)23(13-22(23)7-8-22)19-24-20(27)29-25-19/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,24,25,27)/t16?,23-/m1/s1
InChIKeyOCHLJBIXZJGONF-IJBYHRAESA-N
MW393.49 g/mol
LogP4.23
Rot. Bonds3

About 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176944864) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID176944864
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc2cc(C3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)CC12CC2
InChIInChI=1S/C23H27N3O3/c1-14-10-17-11-15(16-6-9-28-21(2,3)12-16)4-5-18(17)26(14)23(13-22(23)7-8-22)19-24-20(27)29-25-19/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,24,25,27)/t16?,23-/m1/s1
InChIKeyOCHLJBIXZJGONF-IJBYHRAESA-N
XLogP4.23
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

ethyl 1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289025
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
5-[(2S)-2-methyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carboxylic acid
CID 170528971
3-[1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-(2-oxo-3-phthalazin-6-ylimidazol-1-yl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177288481
3-[(1S,2S)-1-[5-[(4R)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluorophenyl)-3-[3-[4-(methoxymethyl)-1-bicyclo[2.2.2]octanyl]-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 167350083
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 139328259
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 177288491
(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,2'-aziridine]-1'-carbaldehyde
CID 176798102
3-[1-[5-(2,2-dimethyloxan-4-yl)-2-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methoxy-3H-2,1-benzoxaborol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176645029
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,2'-azetidine]-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 176798198
3-[(1S,2S)-1-[2-[(4S)-3-[3-(4-diethylphosphorylphenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-(2,2-dimethyloxan-4-yl)indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
CID 164809731
(4S)-5-[5-[(4S)-2,2-dimethyloxan-4-yl]-1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]indole-2-carbonyl]-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,7-dihydropyrazolo[4,3-c]pyridine-6,3'-piperidine]-1'-carbaldehyde
CID 176798220

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 176944864) is 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one is Cc1cc2cc(C3CCOC(C)(C)C3)ccc2n1[C@@]1(c2noc(=O)[nH]2)CC12CC2.
What is the InChIKey of 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OCHLJBIXZJGONF-IJBYHRAESA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14-10-17-11-15(16-6-9-28-21(2,3)12-16)4-5-18(17)26(14)23(13-22(23)7-8-22)19-24-20(27)29-25-19/h4-5,10-11,16H,6-9,12-13H2,1-3H3,(H,24,25,27)/t16?,23-/m1/s1.
What are the key properties of 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 393.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[5-(2,2-dimethyloxan-4-yl)-2-methylindol-1-yl]spiro[2.2]pentan-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176944864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).