[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone

C19H27N3OS — CID 138382604

IUPAC[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone
SMILESCCSCC(C)N1CCCN(C(=O)c2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C19H27N3OS/c1-3-24-14-15(2)21-9-4-10-22(12-11-21)19(23)17-5-6-18-16(13-17)7-8-20-18/h5-8,13,15,20H,3-4,9-12,14H2,1-2H3
InChIKeyLDWJEVVJQZKYJL-UHFFFAOYSA-N
MW345.51 g/mol
LogP3.46
Rot. Bonds5

About [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone

[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 138382604) has the molecular formula C19H27N3OS and a molecular weight of 345.51 g/mol. Its IUPAC name is [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone
PubChem CID138382604
Molecular FormulaC19H27N3OS
Molecular Weight345.51 g/mol
Exact Mass345.19
IUPAC Name[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone
SMILESCCSCC(C)N1CCCN(C(=O)c2ccc3[nH]ccc3c2)CC1
InChIInChI=1S/C19H27N3OS/c1-3-24-14-15(2)21-9-4-10-22(12-11-21)19(23)17-5-6-18-16(13-17)7-8-20-18/h5-8,13,15,20H,3-4,9-12,14H2,1-2H3
InChIKeyLDWJEVVJQZKYJL-UHFFFAOYSA-N
XLogP3.46
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone with MolForge

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Related Compounds

1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 25093354
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061
[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137335812
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
ethyl formate;1H-indol-5-yl(morpholin-4-yl)methanone
CID 174808821
(2,3-dimethyl-1H-indol-5-yl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 138041779
3H-benzimidazol-5-yl-[4-(4-pyrazol-1-ylbutan-2-yl)-1,4-diazepan-1-yl]methanone
CID 138380513
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
N-(2-pyrrolidin-1-ylpropyl)-1H-indole-6-carboxamide
CID 78975173

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone (CID 138382604) is [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone is CCSCC(C)N1CCCN(C(=O)c2ccc3[nH]ccc3c2)CC1.
What is the InChIKey of [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone?
The InChIKey is LDWJEVVJQZKYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS/c1-3-24-14-15(2)21-9-4-10-22(12-11-21)19(23)17-5-6-18-16(13-17)7-8-20-18/h5-8,13,15,20H,3-4,9-12,14H2,1-2H3.
What are the key properties of [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone?
[4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 345.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylsulfanylpropan-2-yl)-1,4-diazepan-1-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 138382604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).