1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole

C54H78N4O4S — CID 159130065

IUPAC1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
SMILESCC.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2c(ccn2C)c1.Cc1ccc2ncsc2c1
InChIInChI=1S/C10H11N.C9H12N2O.C9H10O.C8H7NS.C8H8O2.5C2H6/c1-8-3-4-10-9(7-8)5-6-11(10)2;1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h3-7H,1-2H3;4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3
InChIKeyKGTSRGHKMJGREW-UHFFFAOYSA-N
MW879.31 g/mol
LogP15.60
Rot. Bonds

About 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole

1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole (PubChem CID 159130065) has the molecular formula C54H78N4O4S and a molecular weight of 879.31 g/mol. Its IUPAC name is 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
PubChem CID159130065
Molecular FormulaC54H78N4O4S
Molecular Weight879.31 g/mol
Exact Mass878.57
IUPAC Name1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole
SMILESCC.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2c(ccn2C)c1.Cc1ccc2ncsc2c1
InChIInChI=1S/C10H11N.C9H12N2O.C9H10O.C8H7NS.C8H8O2.5C2H6/c1-8-3-4-10-9(7-8)5-6-11(10)2;1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h3-7H,1-2H3;4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3
InChIKeyKGTSRGHKMJGREW-UHFFFAOYSA-N
XLogP15.60
TPSA61.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.31
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The IUPAC name of 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole (CID 159130065) is 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole.
What is the SMILES notation for 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The canonical SMILES for 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole is CC.CC.CC.CC.CC.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)N(C)ON2C.Cc1ccc2c(c1)OCO2.Cc1ccc2c(ccn2C)c1.Cc1ccc2ncsc2c1.
What is the InChIKey of 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
The InChIKey is KGTSRGHKMJGREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C9H12N2O.C9H10O.C8H7NS.C8H8O2.5C2H6/c1-8-3-4-10-9(7-8)5-6-11(10)2;1-7-4-5-8-9(6-7)11(3)12-10(8)2;1-7-2-3-9-8(6-7)4-5-10-9;2*1-6-2-3-7-8(4-6)10-5-9-7;5*1-2/h3-7H,1-2H3;4-6H,1-3H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;5*1-2H3.
What are the key properties of 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole?
1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole has a molecular weight of 879.31 g/mol, XLogP of 15.60, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylindole;ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1,3,5-trimethyl-2,1,3-benzoxadiazole is sourced from PubChem (CID 159130065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).