1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole

C89H117N9O2S2 — CID 161266718

About 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole

1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole (PubChem CID 161266718) has the molecular formula C89H117N9O2S2 and a molecular weight of 1409.11 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
• PubChem CID: 161266718
• Molecular Formula: C89H117N9O2S2
• Molecular Weight: 1409.11 g/mol
• Exact Mass: 1407.88
• IUPAC Name: 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
• SMILES: Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)onc2c1C.Cc1c(C)c(C)c2c(C)snc2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2s1
• InChI: InChI=1S/C15H21N.2C13H18N2.2C12H15NO.2C12H15NS/c1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12;1-6-7(2)9(4)12-11(8(6)3)10(5)14-13-12;1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12;1-6-7(2)9(4)12-11(8(6)3)10(5)14-13-12/h1-7H3;2*1-6H3;4*1-5H3
• InChIKey: VDHBHSJSIUQQIF-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 118.41 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.11
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole?

The IUPAC name of 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole (CID 161266718) is 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole.

What is the SMILES notation for 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole?

The canonical SMILES for 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole is Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)onc2c1C.Cc1c(C)c(C)c2c(C)snc2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)c(C)n2C.Cc1nc2c(C)c(C)c(C)c(C)c2o1.Cc1nc2c(C)c(C)c(C)c(C)c2s1.

What is the InChIKey of 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole?

The InChIKey is VDHBHSJSIUQQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.2C13H18N2.2C12H15NO.2C12H15NS/c1-8-9(2)11(4)15-14(10(8)3)12(5)13(6)16(15)7;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12;1-6-7(2)9(4)12-11(8(6)3)10(5)14-13-12;1-6-7(2)9(4)12-11(8(6)3)13-10(5)14-12;1-6-7(2)9(4)12-11(8(6)3)10(5)14-13-12/h1-7H3;2*1-6H3;4*1-5H3.

What are the key properties of 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole?

1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole has a molecular weight of 1409.11 g/mol, XLogP of 24.68, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7-heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole is sourced from PubChem (CID 161266718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).