1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H20BrN3O2 — CID 47923606

IUPAC1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2c(Br)c3ccccc3n2C)CC1
InChIInChI=1S/C17H20BrN3O2/c1-12(22)20-8-5-9-21(11-10-20)17(23)16-15(18)13-6-3-4-7-14(13)19(16)2/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyJZXVGATZBMXDAQ-UHFFFAOYSA-N
MW378.27 g/mol
LogP2.64
Rot. Bonds1

About 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 47923606) has the molecular formula C17H20BrN3O2 and a molecular weight of 378.27 g/mol. Its IUPAC name is 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID47923606
Molecular FormulaC17H20BrN3O2
Molecular Weight378.27 g/mol
Exact Mass377.07
IUPAC Name1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C(=O)c2c(Br)c3ccccc3n2C)CC1
InChIInChI=1S/C17H20BrN3O2/c1-12(22)20-8-5-9-21(11-10-20)17(23)16-15(18)13-6-3-4-7-14(13)19(16)2/h3-4,6-7H,5,8-11H2,1-2H3
InChIKeyJZXVGATZBMXDAQ-UHFFFAOYSA-N
XLogP2.64
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-1-methylindol-2-yl)-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]methanone
CID 154807142
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
(3-bromo-1-methylindol-2-yl)-(2-phenylpyrrolidin-1-yl)methanone
CID 55790958
2-[4-(3-bromo-1-methylindole-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 55791857
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
3-bromo-1-methyl-N-(2-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 46435453
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
1-methyl-N-phenyl-3-(pyrrolidine-1-carbonyl)indole-2-carboxamide
CID 170721777
(1,2-dimethylindol-3-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809906
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
3-bromo-N-(2-hydroxyphenyl)-1-methylindole-2-carboxamide
CID 46435355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 47923606) is 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C(=O)c2c(Br)c3ccccc3n2C)CC1.
What is the InChIKey of 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is JZXVGATZBMXDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O2/c1-12(22)20-8-5-9-21(11-10-20)17(23)16-15(18)13-6-3-4-7-14(13)19(16)2/h3-4,6-7H,5,8-11H2,1-2H3.
What are the key properties of 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 378.27 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-1-methylindole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 47923606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).