2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone

C24H22BrF2N5O — CID 167872891

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(n2cc(-c3c(F)cccc3F)nn2)C1
InChIInChI=1S/C24H22BrF2N5O/c1-14-17(18-10-15(25)7-8-21(18)28-14)11-23(33)31-9-3-4-16(12-31)32-13-22(29-30-32)24-19(26)5-2-6-20(24)27/h2,5-8,10,13,16,28H,3-4,9,11-12H2,1H3
InChIKeyUDHWSXPDADXWSP-UHFFFAOYSA-N
MW514.37 g/mol
LogP5.18
Rot. Bonds4

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone

2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 167872891) has the molecular formula C24H22BrF2N5O and a molecular weight of 514.37 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID167872891
Molecular FormulaC24H22BrF2N5O
Molecular Weight514.37 g/mol
Exact Mass513.10
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(n2cc(-c3c(F)cccc3F)nn2)C1
InChIInChI=1S/C24H22BrF2N5O/c1-14-17(18-10-15(25)7-8-21(18)28-14)11-23(33)31-9-3-4-16(12-31)32-13-22(29-30-32)24-19(26)5-2-6-20(24)27/h2,5-8,10,13,16,28H,3-4,9,11-12H2,1H3
InChIKeyUDHWSXPDADXWSP-UHFFFAOYSA-N
XLogP5.18
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.37
LogP ≤ 55.18
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-[1-[2-chloro-5-(trifluoromethyl)phenyl]triazol-4-yl]piperidin-1-yl]ethanone
CID 167933977
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
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
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
(3-bromophenyl)-[(3S)-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 99757434
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
2-(5-bromo-2-methyl-1H-indol-3-yl)-N-cycloheptylacetamide
CID 38702160
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
(3,4-difluorophenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908522
2-(4-fluorophenoxy)-1-[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91892109

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone (CID 167872891) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone is Cc1[nH]c2ccc(Br)cc2c1CC(=O)N1CCCC(n2cc(-c3c(F)cccc3F)nn2)C1.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is UDHWSXPDADXWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF2N5O/c1-14-17(18-10-15(25)7-8-21(18)28-14)11-23(33)31-9-3-4-16(12-31)32-13-22(29-30-32)24-19(26)5-2-6-20(24)27/h2,5-8,10,13,16,28H,3-4,9,11-12H2,1H3.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone?
2-(5-bromo-2-methyl-1H-indol-3-yl)-1-[3-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 514.37 g/mol, XLogP of 5.18, 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-[4-(2,6-difluorophenyl)triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167872891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).