1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone

C17H22N2O3S — CID 154788876

IUPAC1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone
SMILESCc1cccc2c(CC(=O)N3CCCS(=O)(=O)CC3C)c[nH]c12
InChIInChI=1S/C17H22N2O3S/c1-12-5-3-6-15-14(10-18-17(12)15)9-16(20)19-7-4-8-23(21,22)11-13(19)2/h3,5-6,10,13,18H,4,7-9,11H2,1-2H3
InChIKeyICHUUMQTEWQRJI-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.05
Rot. Bonds2

About 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone

1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone (PubChem CID 154788876) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone
PubChem CID154788876
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone
SMILESCc1cccc2c(CC(=O)N3CCCS(=O)(=O)CC3C)c[nH]c12
InChIInChI=1S/C17H22N2O3S/c1-12-5-3-6-15-14(10-18-17(12)15)9-16(20)19-7-4-8-23(21,22)11-13(19)2/h3,5-6,10,13,18H,4,7-9,11H2,1-2H3
InChIKeyICHUUMQTEWQRJI-UHFFFAOYSA-N
XLogP2.05
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 99698712
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(7-methyl-1H-indol-3-yl)acetamide
CID 110853744
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128984768
(3R)-N-methyl-1-[2-(7-methyl-1H-indol-3-yl)acetyl]piperidine-3-sulfonamide
CID 97216029
1-[3-(7-methyl-1H-indol-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 119176343
(7-methyl-1-benzothiophen-2-yl)-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 136566644
2-(7-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110854852
N,N-diethyl-2-(7-methyl-1H-indol-3-yl)acetamide
CID 110855149
2-(2-methylphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 110728198
1-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 128985253
1-[3-(7-methyl-1H-indol-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 119167939
2-[methyl-[2-(7-methyl-1H-indol-3-yl)acetyl]amino]acetic acid
CID 110836002

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone (CID 154788876) is 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone is Cc1cccc2c(CC(=O)N3CCCS(=O)(=O)CC3C)c[nH]c12.
What is the InChIKey of 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone?
The InChIKey is ICHUUMQTEWQRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-12-5-3-6-15-14(10-18-17(12)15)9-16(20)19-7-4-8-23(21,22)11-13(19)2/h3,5-6,10,13,18H,4,7-9,11H2,1-2H3.
What are the key properties of 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone?
1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone has a molecular weight of 334.44 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxo-1,4-thiazepan-4-yl)-2-(7-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 154788876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).