2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H21N3O2S — CID 110807857

IUPAC2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O2S/c24-19(13-15-14-21-17-6-2-1-5-16(15)17)22-8-4-9-23(11-10-22)20(25)18-7-3-12-26-18/h1-3,5-7,12,14,21H,4,8-11,13H2
InChIKeyBKMGDYHKABRNJP-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.15
Rot. Bonds3

About 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110807857) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110807857
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H21N3O2S/c24-19(13-15-14-21-17-6-2-1-5-16(15)17)22-8-4-9-23(11-10-22)20(25)18-7-3-12-26-18/h1-3,5-7,12,14,21H,4,8-11,13H2
InChIKeyBKMGDYHKABRNJP-UHFFFAOYSA-N
XLogP3.15
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 31328068
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
3-[2-(azetidin-1-yl)-2-oxoethyl]-1H-quinolin-4-one
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2-(1H-indol-3-yl)-1-[4-(thieno[3,2-b][1]benzothiole-2-carbonyl)piperazin-1-yl]ethanone
CID 55809842
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
1-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 32770411
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
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2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110807857) is 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BKMGDYHKABRNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c24-19(13-15-14-21-17-6-2-1-5-16(15)17)22-8-4-9-23(11-10-22)20(25)18-7-3-12-26-18/h1-3,5-7,12,14,21H,4,8-11,13H2.
What are the key properties of 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 367.47 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110807857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).