2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone

C20H14N2O3S — CID 4808460

IUPAC2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N2O3S/c23-18(15-11-21-16-8-2-1-7-14(15)16)12-22-17-9-3-5-13-6-4-10-19(20(13)17)26(22,24)25/h1-11,21H,12H2
InChIKeyJGYKVUKLCHBAGP-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.71
Rot. Bonds3

About 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone (PubChem CID 4808460) has the molecular formula C20H14N2O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone
PubChem CID4808460
Molecular FormulaC20H14N2O3S
Molecular Weight362.41 g/mol
Exact Mass362.07
IUPAC Name2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H14N2O3S/c23-18(15-11-21-16-8-2-1-7-14(15)16)12-22-17-9-3-5-13-6-4-10-19(20(13)17)26(22,24)25/h1-11,21H,12H2
InChIKeyJGYKVUKLCHBAGP-UHFFFAOYSA-N
XLogP3.71
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 707076
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N,N-diethylacetamide
CID 4809885
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
3-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14580039
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
N-[2-(1-benzothiophen-3-yl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 87005592
N-(4-anilinophenyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 46554378
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(2-ethylsulfonylphenyl)acetamide
CID 55613258
2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-phenylmethoxyacetamide
CID 32579241
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
1-(1,4-diazepan-1-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 119416147
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 31141458

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone (CID 4808460) is 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone is O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone?
The InChIKey is JGYKVUKLCHBAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S/c23-18(15-11-21-16-8-2-1-7-14(15)16)12-22-17-9-3-5-13-6-4-10-19(20(13)17)26(22,24)25/h1-11,21H,12H2.
What are the key properties of 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone?
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone has a molecular weight of 362.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 4808460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).