ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one

C113H151N7O4S — CID 159471117

IUPACethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc2ccccc2[nH]c1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1ccc2ncsc2c1.Cc1cnc2ccccc2c1
InChIInChI=1S/C10H9NO.2C10H9N.C10H10.C10H12.C9H8N2.C9H9N.C9H10O.C8H7NS.C8H8O2.10C2H6/c1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-6-10-5-4-9(8)11-7;1-7-6-10-9-5-3-2-4-8(7)9;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;10*1-2/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;10*1-2H3
InChIKeyLVUYNVSZNJNKHO-UHFFFAOYSA-N
MW1703.56 g/mol
LogP33.24
Rot. Bonds

About ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one

ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one (PubChem CID 159471117) has the molecular formula C113H151N7O4S and a molecular weight of 1703.56 g/mol. Its IUPAC name is ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Nameethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one
PubChem CID159471117
Molecular FormulaC113H151N7O4S
Molecular Weight1703.56 g/mol
Exact Mass1702.15
IUPAC Nameethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc2ccccc2[nH]c1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1ccc2ncsc2c1.Cc1cnc2ccccc2c1
InChIInChI=1S/C10H9NO.2C10H9N.C10H10.C10H12.C9H8N2.C9H9N.C9H10O.C8H7NS.C8H8O2.10C2H6/c1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-6-10-5-4-9(8)11-7;1-7-6-10-9-5-3-2-4-8(7)9;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;10*1-2/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;10*1-2H3
InChIKeyLVUYNVSZNJNKHO-UHFFFAOYSA-N
XLogP33.24
TPSA140.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001703.56
LogP ≤ 533.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 157671941
benzene;2H-benzimidazole;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;isoquinoline;2-methylpropane;naphthalene;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 157982512
ethane;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one
CID 158360155
ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;8-methylquinoline;3-methyl-1H-quinolin-2-one
CID 158508043
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 158878004
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;7-methyl-9H-pyridazino[1,2-a]pyridazin-6-one;3-methyl-1H-quinolin-2-one
CID 159093407
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159236063
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159579036
ethane;3-methyl-1H-benzimidazol-2-one;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;5-methylimidazo[2,1-b][1,3]thiazole;2-methyl-1H-indole;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;3-methyl-1H-quinolin-2-one
CID 159599162
1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butyl-1H-indene;3-tert-butyl-1H-indene;2-tert-butyl-1,6-naphthyridine;3-tert-butyl-1H-1,7-naphthyridin-2-one;2,5-ditert-butyl-1,3-benzodioxole;2,6-ditert-butyl-1,3-benzothiazole;2,5-ditert-butyl-2,3-dihydro-1-benzofuran;pentakis(2,2-dimethylpropane)
CID 159720734
benzene;1,3-benzodioxole;1,3-benzothiazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1H-indene;ethane;9H-fluorene;1H-indole;3H-indole;methane;2-methylpropane;naphthalene;quinoline;1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 159870339
ethane;5-methyl-1,3-benzodioxole;5-methyl-1-benzofuran;2-methyl-1-benzothiophene;5-methyl-1-benzothiophene;5-methyl-2,3-dihydro-1-benzofuran;6-methyl-1H-indene;4-methyl-1H-indole;5-methyl-1H-indole;6-methylisoquinoline;7-methylisoquinoline;7-methylquinoline;1,2,4-trimethylbenzene
CID 159913183

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one?
The IUPAC name of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one (CID 159471117) is ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one.
What is the SMILES notation for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one?
The canonical SMILES for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=Cc2ccccc2C1.CC1CCc2ccccc21.Cc1c[nH]c2ccccc12.Cc1cc2ccccc2[nH]c1=O.Cc1ccc2c(c1)CCO2.Cc1ccc2c(c1)OCO2.Cc1ccc2cccnc2c1.Cc1ccc2cnccc2n1.Cc1ccc2ncsc2c1.Cc1cnc2ccccc2c1.
What is the InChIKey of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one?
The InChIKey is LVUYNVSZNJNKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.2C10H9N.C10H10.C10H12.C9H8N2.C9H9N.C9H10O.C8H7NS.C8H8O2.10C2H6/c1-7-6-8-4-2-3-5-9(8)11-10(7)12;1-8-4-5-9-3-2-6-11-10(9)7-8;1-8-6-9-4-2-3-5-10(9)11-7-8;1-8-6-9-4-2-3-5-10(9)7-8;1-8-6-7-9-4-2-3-5-10(8)9;1-7-2-3-8-6-10-5-4-9(8)11-7;1-7-6-10-9-5-3-2-4-8(7)9;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;10*1-2/h2-6H,1H3,(H,11,12);2*2-7H,1H3;2-6H,7H2,1H3;2-5,8H,6-7H2,1H3;2-6H,1H3;2-6,10H,1H3;2-3,6H,4-5H2,1H3;2-5H,1H3;2-4H,5H2,1H3;10*1-2H3.
What are the key properties of ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one?
ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one has a molecular weight of 1703.56 g/mol, XLogP of 33.24, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1,3-benzodioxole;6-methyl-1,3-benzothiazole;5-methyl-2,3-dihydro-1-benzofuran;1-methyl-2,3-dihydro-1H-indene;2-methyl-1H-indene;3-methyl-1H-indole;2-methyl-1,6-naphthyridine;3-methylquinoline;7-methylquinoline;3-methyl-1H-quinolin-2-one is sourced from PubChem (CID 159471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).