6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline

C100H118ClFN8O — CID 158684939

About 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline

6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline (PubChem CID 158684939) has the molecular formula C100H118ClFN8O and a molecular weight of 1502.55 g/mol. Its IUPAC name is 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline.

Molecular Properties

• Compound Name: 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline
• PubChem CID: 158684939
• Molecular Formula: C100H118ClFN8O
• Molecular Weight: 1502.55 g/mol
• Exact Mass: 1500.91
• IUPAC Name: 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline
• SMILES: CC(C)(C)c1cc2[nH]ccc2cc1Cl.CC(C)(C)c1cc2[nH]ccc2cc1F.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CC(C)c1cc2ccccc2cn1.Cc1c[nH]c2cccc(C(C)(C)C)c12.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1
• InChI: InChI=1S/C18H19NO.C17H18N2.C16H23N.C13H17N.C12H14ClN.C12H14FN.C12H13N/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17;1-17(2,3)13-9-10-14-15(11-13)19-16(18-14)12-7-5-4-6-8-12;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13;1-9(2)12-7-10-5-3-4-6-11(10)8-13-12/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);7-10,17H,1-6H3;5-8,14H,1-4H3;2*4-7,14H,1-3H3;3-9H,1-2H3
• InChIKey: IFPRGNQPOWMNHI-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 130.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1502.55
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline?

The IUPAC name of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline (CID 158684939) is 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline.

What is the SMILES notation for 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline?

The canonical SMILES for 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline is CC(C)(C)c1cc2[nH]ccc2cc1Cl.CC(C)(C)c1cc2[nH]ccc2cc1F.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CC(C)c1cc2ccccc2cn1.Cc1c[nH]c2cccc(C(C)(C)C)c12.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1.

What is the InChIKey of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline?

The InChIKey is IFPRGNQPOWMNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.C17H18N2.C16H23N.C13H17N.C12H14ClN.C12H14FN.C12H13N/c1-12-7-5-6-8-14(12)17-19-15-11-13(18(2,3)4)9-10-16(15)20-17;1-17(2,3)13-9-10-14-15(11-13)19-16(18-14)12-7-5-4-6-8-12;1-15(2,3)12-9-11-7-8-17-14(11)10-13(12)16(4,5)6;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13;1-9(2)12-7-10-5-3-4-6-11(10)8-13-12/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);7-10,17H,1-6H3;5-8,14H,1-4H3;2*4-7,14H,1-3H3;3-9H,1-2H3.

What are the key properties of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline?

6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline has a molecular weight of 1502.55 g/mol, XLogP of 29.25, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;4-tert-butyl-3-methyl-1H-indole;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5,6-ditert-butyl-1H-indole;3-propan-2-ylisoquinoline is sourced from PubChem (CID 158684939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).