2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

C23H28BrN5O — CID 55858792

IUPAC2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESCc1c(Br)c2ccccc2n1CC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H28BrN5O/c1-16-22(24)18-9-4-5-10-19(18)29(16)15-21(30)27-12-7-8-17(14-27)23-26-25-20-11-3-2-6-13-28(20)23/h4-5,9-10,17H,2-3,6-8,11-15H2,1H3
InChIKeyNOEAZIZRKDDAEL-UHFFFAOYSA-N
MW470.42 g/mol
LogP4.44
Rot. Bonds3

About 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone

2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (PubChem CID 55858792) has the molecular formula C23H28BrN5O and a molecular weight of 470.42 g/mol. Its IUPAC name is 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
PubChem CID55858792
Molecular FormulaC23H28BrN5O
Molecular Weight470.42 g/mol
Exact Mass469.15
IUPAC Name2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
SMILESCc1c(Br)c2ccccc2n1CC(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C23H28BrN5O/c1-16-22(24)18-9-4-5-10-19(18)29(16)15-21(30)27-12-7-8-17(14-27)23-26-25-20-11-3-2-6-13-28(20)23/h4-5,9-10,17H,2-3,6-8,11-15H2,1H3
InChIKeyNOEAZIZRKDDAEL-UHFFFAOYSA-N
XLogP4.44
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-phenylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583429
1-[2-(3-bromo-2-methylindol-1-yl)acetyl]-N-cyclopropylpiperidine-3-carboxamide
CID 49403554
2-(4-methylphenyl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870725
2-methyl-2-phenyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947527
2-phenoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 75870706
phenyl-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74659521
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 42936124
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141
2-tert-butylsulfanyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003001
2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 55488443

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone (CID 55858792) is 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is Cc1c(Br)c2ccccc2n1CC(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
The InChIKey is NOEAZIZRKDDAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O/c1-16-22(24)18-9-4-5-10-19(18)29(16)15-21(30)27-12-7-8-17(14-27)23-26-25-20-11-3-2-6-13-28(20)23/h4-5,9-10,17H,2-3,6-8,11-15H2,1H3.
What are the key properties of 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone?
2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone has a molecular weight of 470.42 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylindol-1-yl)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 55858792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).