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-(1-methyl-2-phenylindol-3-yl)ethanone

C27H20N2O3S — CID 2423110

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-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc21
InChIInChI=1S/C27H20N2O3S/c1-28-21-14-6-5-13-20(21)26(27(28)19-9-3-2-4-10-19)23(30)17-29-22-15-7-11-18-12-8-16-24(25(18)22)33(29,31)32/h2-16H,17H2,1H3
InChIKeySRBXIIRUXLHUPX-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.39
Rot. Bonds4

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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-3-yl)ethanone (PubChem CID 2423110) has the molecular formula C27H20N2O3S and a molecular weight of 452.54 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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-3-yl)ethanone
PubChem CID2423110
Molecular FormulaC27H20N2O3S
Molecular Weight452.54 g/mol
Exact Mass452.12
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-(1-methyl-2-phenylindol-3-yl)ethanone
SMILESCn1c(-c2ccccc2)c(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc21
InChIInChI=1S/C27H20N2O3S/c1-28-21-14-6-5-13-20(21)26(27(28)19-9-3-2-4-10-19)23(30)17-29-22-15-7-11-18-12-8-16-24(25(18)22)33(29,31)32/h2-16H,17H2,1H3
InChIKeySRBXIIRUXLHUPX-UHFFFAOYSA-N
XLogP5.39
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-methyl-2-phenylindol-3-yl)ethanone with MolForge

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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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-3-yl)ethanone (CID 2423110) 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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-3-yl)ethanone is Cn1c(-c2ccccc2)c(C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c2ccccc21.
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-(1-methyl-2-phenylindol-3-yl)ethanone?
The InChIKey is SRBXIIRUXLHUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O3S/c1-28-21-14-6-5-13-20(21)26(27(28)19-9-3-2-4-10-19)23(30)17-29-22-15-7-11-18-12-8-16-24(25(18)22)33(29,31)32/h2-16H,17H2,1H3.
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-(1-methyl-2-phenylindol-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-(1-methyl-2-phenylindol-3-yl)ethanone has a molecular weight of 452.54 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(1-methyl-2-phenylindol-3-yl)ethanone is sourced from PubChem (CID 2423110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).