5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole

C29H29Cl2N3O — CID 142582184

IUPAC5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole
SMILESCc1cn(C)c2cc(N3CCC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIInChI=1S/C29H29Cl2N3O/c1-18-17-33(2)26-16-21(9-11-22(18)26)34-14-12-19(13-15-34)6-10-23-28(32-35-29(23)20-7-8-20)27-24(30)4-3-5-25(27)31/h3-6,9-11,16-17,19-20H,7-8,12-15H2,1-2H3/b10-6+
InChIKeySXBUBRJHOMNWEY-UXBLZVDNSA-N
MW506.48 g/mol
LogP8.26
Rot. Bonds5

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole (PubChem CID 142582184) has the molecular formula C29H29Cl2N3O and a molecular weight of 506.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole
PubChem CID142582184
Molecular FormulaC29H29Cl2N3O
Molecular Weight506.48 g/mol
Exact Mass505.17
IUPAC Name5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole
SMILESCc1cn(C)c2cc(N3CCC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIInChI=1S/C29H29Cl2N3O/c1-18-17-33(2)26-16-21(9-11-22(18)26)34-14-12-19(13-15-34)6-10-23-28(32-35-29(23)20-7-8-20)27-24(30)4-3-5-25(27)31/h3-6,9-11,16-17,19-20H,7-8,12-15H2,1-2H3/b10-6+
InChIKeySXBUBRJHOMNWEY-UXBLZVDNSA-N
XLogP8.26
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-methylindole-3-carboxylic acid
CID 155091051
2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142582176
2-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 155091002
6-[2-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
CID 142581778
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[6-(1,3-dimethylindol-6-yl)-6-azaspiro[3.4]octan-2-yl]oxymethyl]-1,2-oxazole
CID 158264479
6-[2-[[3-(2-chloro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methylidene]-7-azaspiro[3.5]nonan-7-yl]-1-methylindole-3-carboxylic acid
CID 162491306
methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate
CID 155091068
7-[4-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-1-ethylisoquinoline-3-carboxylic acid
CID 163988732
6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethyl]piperazin-1-yl]-1-methylindole-3-carboxylic acid
CID 155401334
4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
CID 152707546
6-[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]-4-(difluoromethoxy)quinoline-2-carboxylic acid
CID 155091011
7-[3-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 155090835

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole?
The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole (CID 142582184) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole.
What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole?
The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole is Cc1cn(C)c2cc(N3CCC(/C=C/c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12.
What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole?
The InChIKey is SXBUBRJHOMNWEY-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H29Cl2N3O/c1-18-17-33(2)26-16-21(9-11-22(18)26)34-14-12-19(13-15-34)6-10-23-28(32-35-29(23)20-7-8-20)27-24(30)4-3-5-25(27)31/h3-6,9-11,16-17,19-20H,7-8,12-15H2,1-2H3/b10-6+.
What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole?
5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole has a molecular weight of 506.48 g/mol, XLogP of 8.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[(E)-2-[1-(1,3-dimethylindol-6-yl)piperidin-4-yl]ethenyl]-1,2-oxazole is sourced from PubChem (CID 142582184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).