1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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

C40H34N10O5S — CID 159222403

IUPAC1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)CS(C)(=O)=O)ccc21.Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19N5O3S.C19H15N5O2/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;1-23-9-14(12-5-10(19(25)26)3-4-16(12)23)15-6-13-17-11(8-21-24(17)2)7-20-18(13)22-15/h4-10,23H,11H2,1-3H3;3-9,21H,1-2H3,(H,25,26)
InChIKeyKKCMAAFSIDPBCL-UHFFFAOYSA-N
MW766.84 g/mol
LogP6.14
Rot. Bonds6

About 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 159222403) has the molecular formula C40H34N10O5S and a molecular weight of 766.84 g/mol. Its IUPAC name is 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 CID159222403
Molecular FormulaC40H34N10O5S
Molecular Weight766.84 g/mol
Exact Mass766.24
IUPAC Name1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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
SMILESCn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)CS(C)(=O)=O)ccc21.Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)O)ccc21
InChIInChI=1S/C21H19N5O3S.C19H15N5O2/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;1-23-9-14(12-5-10(19(25)26)3-4-16(12)23)15-6-13-17-11(8-21-24(17)2)7-20-18(13)22-15/h4-10,23H,11H2,1-3H3;3-9,21H,1-2H3,(H,25,26)
InChIKeyKKCMAAFSIDPBCL-UHFFFAOYSA-N
XLogP6.14
TPSA191.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 159222403) is 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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.Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 KKCMAAFSIDPBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S.C19H15N5O2/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;1-23-9-14(12-5-10(19(25)26)3-4-16(12)23)15-6-13-17-11(8-21-24(17)2)7-20-18(13)22-15/h4-10,23H,11H2,1-3H3;3-9,21H,1-2H3,(H,25,26).
What are the key properties of 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 766.84 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid;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 159222403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).