1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone

C16H19BrN2O — CID 116622080

IUPAC1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone
SMILESO=C(Cn1ccc2ccc(Br)cc21)N1CCCCCC1
InChIInChI=1S/C16H19BrN2O/c17-14-6-5-13-7-10-19(15(13)11-14)12-16(20)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9,12H2
InChIKeyIEVOPQDPARQRIH-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.81
Rot. Bonds2

About 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone

1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone (PubChem CID 116622080) has the molecular formula C16H19BrN2O and a molecular weight of 335.24 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone
PubChem CID116622080
Molecular FormulaC16H19BrN2O
Molecular Weight335.24 g/mol
Exact Mass334.07
IUPAC Name1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone
SMILESO=C(Cn1ccc2ccc(Br)cc21)N1CCCCCC1
InChIInChI=1S/C16H19BrN2O/c17-14-6-5-13-7-10-19(15(13)11-14)12-16(20)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9,12H2
InChIKeyIEVOPQDPARQRIH-UHFFFAOYSA-N
XLogP3.81
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[2-(6-bromoindol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 51972569
2-[6-(methylaminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 102916558
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
2-(6-bromoindol-1-yl)-1-[4-(1H-imidazol-2-yl)piperazin-1-yl]ethanone
CID 166361978
1-[2-(5-bromoindol-1-yl)acetyl]piperidin-4-one
CID 62025773
2-[6-(ethylaminomethyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 102916734
2-(6-bromoindol-1-yl)-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 71753370
1-(6-bromoindol-1-yl)butan-2-one
CID 62039344
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-bromoindol-1-yl)acetamide
CID 42506818
2-(6-methylindol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 116546775
1-(6-bromoindol-1-yl)-3-methoxypropan-2-one
CID 107507742
2-(5-bromo-3-methylindol-1-yl)-1-pyrrolidin-1-ylethanone
CID 59397812

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone (CID 116622080) is 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone is O=C(Cn1ccc2ccc(Br)cc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone?
The InChIKey is IEVOPQDPARQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c17-14-6-5-13-7-10-19(15(13)11-14)12-16(20)18-8-3-1-2-4-9-18/h5-7,10-11H,1-4,8-9,12H2.
What are the key properties of 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone?
1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone has a molecular weight of 335.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(6-bromoindol-1-yl)ethanone is sourced from PubChem (CID 116622080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).