1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole

C145H235N9O5S2 — CID 161099728

About 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole

1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole (PubChem CID 161099728) has the molecular formula C145H235N9O5S2 and a molecular weight of 2248.67 g/mol. Its IUPAC name is 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole.

Molecular Properties

• Compound Name: 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole
• PubChem CID: 161099728
• Molecular Formula: C145H235N9O5S2
• Molecular Weight: 2248.67 g/mol
• Exact Mass: 2246.79
• IUPAC Name: 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole
• SMILES: C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)CN(C)C2=O.Cc1ccc2c(ccn2C)c1.Cc1ccc2c(cnn2C)c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2ccoc2c1.Cc1ccc2ccsc2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2cnoc2c1.Cc1ccc2occc2c1.Cc1ccc2oncc2c1.Cc1ccc2sccc2c1
• InChI: InChI=1S/C10H11NO.2C10H11N.2C9H10N2.2C9H8O.2C9H8S.2C8H7NO.22C2H6.CH4/c1-7-3-4-9-8(5-7)6-11(2)10(9)12;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-3-4-9-5-6-11(2)10(9)7-8;1-7-3-4-9-8(5-7)6-10-11(9)2;1-7-3-4-8-6-10-11(2)9(8)5-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;22*1-2;/h3-5H,6H2,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3;4*2-6H,1H3;2*2-5H,1H3;22*1-2H3;1H4
• InChIKey: UIGLGRDBGHYXEM-UHFFFAOYSA-N
• XLogP: 49.70
• TPSA: 144.15 Ų
• H-Bond Acceptors: 15
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.67
LogP ≤ 5	49.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole?

The IUPAC name of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole (CID 161099728) is 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole.

What is the SMILES notation for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole?

The canonical SMILES for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(c1)CN(C)C2=O.Cc1ccc2c(ccn2C)c1.Cc1ccc2c(cnn2C)c1.Cc1ccc2ccn(C)c2c1.Cc1ccc2ccoc2c1.Cc1ccc2ccsc2c1.Cc1ccc2cnn(C)c2c1.Cc1ccc2cnoc2c1.Cc1ccc2occc2c1.Cc1ccc2oncc2c1.Cc1ccc2sccc2c1.

What is the InChIKey of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole?

The InChIKey is UIGLGRDBGHYXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO.2C10H11N.2C9H10N2.2C9H8O.2C9H8S.2C8H7NO.22C2H6.CH4/c1-7-3-4-9-8(5-7)6-11(2)10(9)12;1-8-3-4-10-9(7-8)5-6-11(10)2;1-8-3-4-9-5-6-11(2)10(9)7-8;1-7-3-4-9-8(5-7)6-10-11(9)2;1-7-3-4-8-6-10-11(2)9(8)5-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-7-2-3-9-8(6-7)4-5-10-9;1-7-2-3-8-4-5-10-9(8)6-7;1-6-2-3-8-7(4-6)5-9-10-8;1-6-2-3-7-5-9-10-8(7)4-6;22*1-2;/h3-5H,6H2,1-2H3;2*3-7H,1-2H3;2*3-6H,1-2H3;4*2-6H,1H3;2*2-5H,1H3;22*1-2H3;1H4.

What are the key properties of 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole?

1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole has a molecular weight of 2248.67 g/mol, XLogP of 49.70, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole is sourced from PubChem (CID 161099728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).