2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone

C25H22BrClF3N5O — CID 167933977

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(c2cn(-c3cc(C(F)(F)F)ccc3Cl)nn2)C1
InChIInChI=1S/C25H22BrClF3N5O/c1-14-18(19-10-17(26)5-7-21(19)31-14)11-24(36)34-8-2-3-15(12-34)22-13-35(33-32-22)23-9-16(25(28,29)30)4-6-20(23)27/h4-7,9-10,13,15,31H,2-3,8,11-12H2,1H3
InChIKeyGAZJLLCMIQXLFQ-UHFFFAOYSA-N
MW580.84 g/mol
LogP6.44
Rot. Bonds4

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone (PubChem CID 167933977) has the molecular formula C25H22BrClF3N5O and a molecular weight of 580.84 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone
PubChem CID167933977
Molecular FormulaC25H22BrClF3N5O
Molecular Weight580.84 g/mol
Exact Mass579.06
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(c2cn(-c3cc(C(F)(F)F)ccc3Cl)nn2)C1
InChIInChI=1S/C25H22BrClF3N5O/c1-14-18(19-10-17(26)5-7-21(19)31-14)11-24(36)34-8-2-3-15(12-34)22-13-35(33-32-22)23-9-16(25(28,29)30)4-6-20(23)27/h4-7,9-10,13,15,31H,2-3,8,11-12H2,1H3
InChIKeyGAZJLLCMIQXLFQ-UHFFFAOYSA-N
XLogP6.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.84
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone
CID 167872891
2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-[[4-(3,5-dichlorophenyl)triazol-1-yl]methyl]-1,3-oxazol-5-yl]azetidin-1-yl]ethanone
CID 167992803
1-[(3S,4S)-3-[[4-(4-aminophenyl)triazol-1-yl]methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 167962692
1-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-(5-bromo-2-methyl-1H-indol-3-yl)ethanone
CID 99777518
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
2-[(3S)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl]-4,7-dimethyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 92631263
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-cycloheptylacetamide
CID 38702160
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 113211930
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
1-[(3S)-3-methoxypiperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97118070

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone (CID 167933977) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(c2cn(-c3cc(C(F)(F)F)ccc3Cl)nn2)C1.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GAZJLLCMIQXLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF3N5O/c1-14-18(19-10-17(26)5-7-21(19)31-14)11-24(36)34-8-2-3-15(12-34)22-13-35(33-32-22)23-9-16(25(28,29)30)4-6-20(23)27/h4-7,9-10,13,15,31H,2-3,8,11-12H2,1H3.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone?
2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone has a molecular weight of 580.84 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167933977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).