1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone

C21H19N5O3S — CID 58382236

IUPAC1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)CS(C)(=O)=O)ccc21
InChIInChI=1S/C21H19N5O3S/c1-25-10-16(14-6-12(4-5-18(14)25)19(27)11-30(3,28)29)17-7-15-20-13(9-23-26(20)2)8-22-21(15)24-17/h4-10,23H,11H2,1-3H3
InChIKeyPXPGMDBELFDDNZ-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.84
Rot. Bonds4

About 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone

1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone (PubChem CID 58382236) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone
PubChem CID58382236
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)CS(C)(=O)=O)ccc21
InChIInChI=1S/C21H19N5O3S/c1-25-10-16(14-6-12(4-5-18(14)25)19(27)11-30(3,28)29)17-7-15-20-13(9-23-26(20)2)8-22-21(15)24-17/h4-10,23H,11H2,1-3H3
InChIKeyPXPGMDBELFDDNZ-UHFFFAOYSA-N
XLogP2.84
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone (CID 58382236) is 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone is Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)CS(C)(=O)=O)ccc21.
What is the InChIKey of 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone?
The InChIKey is PXPGMDBELFDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-25-10-16(14-6-12(4-5-18(14)25)19(27)11-30(3,28)29)17-7-15-20-13(9-23-26(20)2)8-22-21(15)24-17/h4-10,23H,11H2,1-3H3.
What are the key properties of 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone?
1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone has a molecular weight of 421.48 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indol-5-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 58382236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).