6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine

C169H206F4N16O5S — CID 157246976

About 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine

6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 157246976) has the molecular formula C169H206F4N16O5S and a molecular weight of 2649.67 g/mol. Its IUPAC name is 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 157246976
• Molecular Formula: C169H206F4N16O5S
• Molecular Weight: 2649.67 g/mol
• Exact Mass: 2647.60
• IUPAC Name: 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC(C)(C)C1=CC=C2C=CNC2C1.CC(C)(C)C1=CNC2N=CC(C(F)(F)F)=CC12.CC(C)(C)c1c(F)ccc2[nH]ccc12.CC(C)(C)c1cccc2c(=O)[nH]ccc12.CC(C)(C)c1cccc2c1CCCC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2ccncc12.CC(C)(C)c1cccc2nc(N)ncc12.CC(C)(C)c1csc2ccccc12.CN(C)c1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.COc1ccc(N2Cc3c(cccc3C(C)(C)C)C2=O)cc1.Cn1cc(N2Cc3c(cccc3C(C)(C)C)C2=O)cn1
• InChI: InChI=1S/C20H25N3O.C19H21NO2.C16H19N3O.C14H20.C14H16.C13H15NO.C13H15N.C12H15F3N2.C12H14FN.C12H15N3.C12H17N.C12H14S/c1-20(2,3)17-8-6-7-14-13-23(19(24)11-16(14)17)15-9-10-18(21-12-15)22(4)5;1-19(2,3)17-7-5-6-15-16(17)12-20(18(15)21)13-8-10-14(22-4)11-9-13;1-16(2,3)14-7-5-6-12-13(14)10-19(15(12)20)11-8-17-18(4)9-11;2*1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-6-4-5-10-9(11)7-8-14-12(10)15;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;1-11(2,3)9-6-17-10-8(9)4-7(5-16-10)12(13,14)15;1-12(2,3)11-8-6-7-14-10(8)5-4-9(11)13;1-12(2,3)9-5-4-6-10-8(9)7-14-11(13)15-10;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-10,12H,11,13H2,1-5H3;5-11H,12H2,1-4H3;5-9H,10H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);4-9H,1-3H3;4-6,8,10,17H,1-3H3;4-7,14H,1-3H3;4-7H,1-3H3,(H2,13,14,15);4-7,11,13H,8H2,1-3H3;4-8H,1-3H3
• InChIKey: AVWXMMLHZAMZRN-UHFFFAOYSA-N
• XLogP: 41.05
• TPSA: 253.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 5
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2649.67
LogP ≤ 5	41.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine (CID 157246976) is 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine is CC(C)(C)C1=CC=C2C=CNC2C1.CC(C)(C)C1=CNC2N=CC(C(F)(F)F)=CC12.CC(C)(C)c1c(F)ccc2[nH]ccc12.CC(C)(C)c1cccc2c(=O)[nH]ccc12.CC(C)(C)c1cccc2c1CCCC2.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1cccc2ccncc12.CC(C)(C)c1cccc2nc(N)ncc12.CC(C)(C)c1csc2ccccc12.CN(C)c1ccc(N2Cc3cccc(C(C)(C)C)c3CC2=O)cn1.COc1ccc(N2Cc3c(cccc3C(C)(C)C)C2=O)cc1.Cn1cc(N2Cc3c(cccc3C(C)(C)C)C2=O)cn1.

What is the InChIKey of 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is AVWXMMLHZAMZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.C19H21NO2.C16H19N3O.C14H20.C14H16.C13H15NO.C13H15N.C12H15F3N2.C12H14FN.C12H15N3.C12H17N.C12H14S/c1-20(2,3)17-8-6-7-14-13-23(19(24)11-16(14)17)15-9-10-18(21-12-15)22(4)5;1-19(2,3)17-7-5-6-15-16(17)12-20(18(15)21)13-8-10-14(22-4)11-9-13;1-16(2,3)14-7-5-6-12-13(14)10-19(15(12)20)11-8-17-18(4)9-11;2*1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-13(2,3)11-6-4-5-10-9(11)7-8-14-12(10)15;1-13(2,3)12-6-4-5-10-7-8-14-9-11(10)12;1-11(2,3)9-6-17-10-8(9)4-7(5-16-10)12(13,14)15;1-12(2,3)11-8-6-7-14-10(8)5-4-9(11)13;1-12(2,3)9-5-4-6-10-8(9)7-14-11(13)15-10;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11/h6-10,12H,11,13H2,1-5H3;5-11H,12H2,1-4H3;5-9H,10H2,1-4H3;6,8,10H,4-5,7,9H2,1-3H3;4-10H,1-3H3;4-8H,1-3H3,(H,14,15);4-9H,1-3H3;4-6,8,10,17H,1-3H3;4-7,14H,1-3H3;4-7H,1-3H3,(H2,13,14,15);4-7,11,13H,8H2,1-3H3;4-8H,1-3H3.

What are the key properties of 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine?

6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 2649.67 g/mol, XLogP of 41.05, 5 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-7,7a-dihydro-1H-indole;3-tert-butyl-1-benzothiophene;5-tert-butyl-2-[6-(dimethylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one;4-tert-butyl-5-fluoro-1H-indole;8-tert-butylisoquinoline;5-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-2-(4-methoxyphenyl)-3H-isoindol-1-one;4-tert-butyl-2-(1-methylpyrazol-4-yl)-3H-isoindol-1-one;1-tert-butylnaphthalene;5-tert-butylquinazolin-2-amine;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;3-tert-butyl-5-(trifluoromethyl)-3a,7a-dihydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 157246976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).