3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C22H20N4O4S — CID 136595127

IUPAC3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(C2=CCC3C(=C2)CCN3S(=O)c2ccc(-c3noc(=O)[nH]3)cc2)cn1
InChIInChI=1S/C22H20N4O4S/c1-29-20-9-5-17(13-23-20)15-4-8-19-16(12-15)10-11-26(19)31(28)18-6-2-14(3-7-18)21-24-22(27)30-25-21/h2-7,9,12-13,19H,8,10-11H2,1H3,(H,24,25,27)
InChIKeyIFLJSDIGDOXCDO-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.94
Rot. Bonds5

About 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136595127) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID136595127
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1ccc(C2=CCC3C(=C2)CCN3S(=O)c2ccc(-c3noc(=O)[nH]3)cc2)cn1
InChIInChI=1S/C22H20N4O4S/c1-29-20-9-5-17(13-23-20)15-4-8-19-16(12-15)10-11-26(19)31(28)18-6-2-14(3-7-18)21-24-22(27)30-25-21/h2-7,9,12-13,19H,8,10-11H2,1H3,(H,24,25,27)
InChIKeyIFLJSDIGDOXCDO-UHFFFAOYSA-N
XLogP2.94
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-methoxyphenoxy)-N-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 167860661
1-(6-methoxy-3-pyridinyl)piperidin-4-one
CID 22000279
[6-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]cyclohex-3-en-1-yl]-morpholin-4-ylmethanone
CID 127995920
2-(6-methoxy-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 126832344
phenyl 5-chloro-2-[1-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]sulfinyl-2,3-dihydroindol-5-yl]benzoate
CID 136949493
3-[2-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136634602
(1S)-4-(6-methoxy-3-pyridinyl)cyclohex-3-ene-1-carbonitrile
CID 139511925
7-(6-methoxy-3-pyridinyl)-2,3-dihydrochromen-4-one
CID 72846544
4-chloro-2-(6-methoxy-3-pyridinyl)cyclohexa-1,3-diene-1-carbonitrile
CID 139893403
1-[(6-methoxy-3-pyridinyl)sulfonyl]piperidin-4-one
CID 69088398
5-fluoro-6-(6-methoxy-3-pyridinyl)-1H-pyrimidin-2-one
CID 106516036
3-methoxy-6-(6-methoxy-3-pyridinyl)pyridazine
CID 24851547

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136595127) is 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is COc1ccc(C2=CCC3C(=C2)CCN3S(=O)c2ccc(-c3noc(=O)[nH]3)cc2)cn1.
What is the InChIKey of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IFLJSDIGDOXCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-29-20-9-5-17(13-23-20)15-4-8-19-16(12-15)10-11-26(19)31(28)18-6-2-14(3-7-18)21-24-22(27)30-25-21/h2-7,9,12-13,19H,8,10-11H2,1H3,(H,24,25,27).
What are the key properties of 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 436.49 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-(6-methoxy-3-pyridinyl)-2,3,7,7a-tetrahydroindol-1-yl]sulfinyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136595127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).