2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

C18H20N6O2 — CID 134708113

IUPAC2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cn1ccc2ccccc21)N1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C18H20N6O2/c25-17(13-24-9-6-14-4-1-2-5-16(14)24)22-7-3-8-23(11-10-22)18(26)15-12-19-21-20-15/h1-2,4-6,9,12H,3,7-8,10-11,13H2,(H,19,20,21)
InChIKeyAAEBPPBVXMVIFK-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.13
Rot. Bonds3

About 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone

2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 134708113) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID134708113
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cn1ccc2ccccc21)N1CCCN(C(=O)c2cn[nH]n2)CC1
InChIInChI=1S/C18H20N6O2/c25-17(13-24-9-6-14-4-1-2-5-16(14)24)22-7-3-8-23(11-10-22)18(26)15-12-19-21-20-15/h1-2,4-6,9,12H,3,7-8,10-11,13H2,(H,19,20,21)
InChIKeyAAEBPPBVXMVIFK-UHFFFAOYSA-N
XLogP1.13
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791
2-indol-1-yl-1-thiomorpholin-4-ylethanone
CID 87040837
2-[4-(2-indol-1-ylacetyl)piperazin-1-yl]acetamide
CID 86822734
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
1-(4-benzoyl-1,4-diazepan-1-yl)-3-indol-1-ylpropan-1-one
CID 36615779
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-2-indol-1-ylethanone
CID 95759248
2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
(4-methyl-1,4-diazepan-1-yl)-(2H-triazol-4-yl)methanone
CID 112732680
2-indol-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958441
2-indol-1-yl-1-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958440
2-indol-1-yl-1-[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 52516114

Frequently Asked Questions

What is the IUPAC name of 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 134708113) is 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cn1ccc2ccccc21)N1CCCN(C(=O)c2cn[nH]n2)CC1.
What is the InChIKey of 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is AAEBPPBVXMVIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(13-24-9-6-14-4-1-2-5-16(14)24)22-7-3-8-23(11-10-22)18(26)15-12-19-21-20-15/h1-2,4-6,9,12H,3,7-8,10-11,13H2,(H,19,20,21).
What are the key properties of 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 352.40 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indol-1-yl-1-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 134708113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).