(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

C30H35N3O4S — CID 50760378

IUPAC(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3c4ccccc4CC3C)C2)c(C)c1
InChIInChI=1S/C30H35N3O4S/c1-19-15-20(2)26(21(3)16-19)12-13-28-29(23(5)31-37-28)38(35,36)32-14-8-10-25(18-32)30(34)33-22(4)17-24-9-6-7-11-27(24)33/h6-7,9,11-13,15-16,22,25H,8,10,14,17-18H2,1-5H3/b13-12+
InChIKeyGVKJKGICWBPSCQ-OUKQBFOZSA-N
MW533.69 g/mol
LogP5.46
Rot. Bonds5

About (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone

(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (PubChem CID 50760378) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Name(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
PubChem CID50760378
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
SMILESCc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3c4ccccc4CC3C)C2)c(C)c1
InChIInChI=1S/C30H35N3O4S/c1-19-15-20(2)26(21(3)16-19)12-13-28-29(23(5)31-37-28)38(35,36)32-14-8-10-25(18-32)30(34)33-22(4)17-24-9-6-7-11-27(24)33/h6-7,9,11-13,15-16,22,25H,8,10,14,17-18H2,1-5H3/b13-12+
InChIKeyGVKJKGICWBPSCQ-OUKQBFOZSA-N
XLogP5.46
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

azepan-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92864805
(3R)-N-methyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92864807
[(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 99733799
(3R)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]-N-phenylpiperidine-3-carboxamide
CID 92887399
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]methanone
CID 46351487
(3R)-N-benzyl-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887391
N-(2-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 50760329
[1-[[5-[(E)-2-(2,4-difluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46351928
N-(3-acetylphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 46283895
3,4-dihydro-2H-quinolin-1-yl-[(3R)-1-[[3-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone
CID 92887075
(3S)-N-(3-methoxyphenyl)-1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidine-3-carboxamide
CID 92887338
[1-(benzenesulfonyl)piperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133159675

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The IUPAC name of (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone (CID 50760378) is (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone.
What is the SMILES notation for (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The canonical SMILES for (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is Cc1cc(C)c(/C=C/c2onc(C)c2S(=O)(=O)N2CCCC(C(=O)N3c4ccccc4CC3C)C2)c(C)c1.
What is the InChIKey of (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
The InChIKey is GVKJKGICWBPSCQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-19-15-20(2)26(21(3)16-19)12-13-28-29(23(5)31-37-28)38(35,36)32-14-8-10-25(18-32)30(34)33-22(4)17-24-9-6-7-11-27(24)33/h6-7,9,11-13,15-16,22,25H,8,10,14,17-18H2,1-5H3/b13-12+.
What are the key properties of (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone?
(2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone has a molecular weight of 533.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2,3-dihydroindol-1-yl)-[1-[[3-methyl-5-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]-1,2-oxazol-4-yl]sulfonyl]piperidin-3-yl]methanone is sourced from PubChem (CID 50760378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).