6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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

C115H139ClFN9O — CID 158903423

IUPAC6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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
SMILESCC(C)(C)c1cc2[nH]ccc2cc1Cl.CC(C)(C)c1cc2[nH]ccc2cc1F.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CCc1cc2cc[nH]c2cc1C(C)(C)C.Cc1c[nH]c2cccc(C(C)(C)C)c12.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H19NO.C17H18N2.C16H23N.C14H19N.C13H17N.C13H15N.C12H14ClN.C12H14FN/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;1-5-10-8-11-6-7-15-13(11)9-12(10)14(2,3)4;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);7-10,17H,1-6H3;6-9,15H,5H2,1-4H3;5-8,14H,1-4H3;4-9H,1-3H3;2*4-7,14H,1-3H3
InChIKeyJFSRTFJMNADDDH-UHFFFAOYSA-N
MW1717.89 g/mol
LogP33.45
Rot. Bonds3

About 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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

6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 (PubChem CID 158903423) has the molecular formula C115H139ClFN9O and a molecular weight of 1717.89 g/mol. Its IUPAC name is 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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.

Molecular Properties

Compound Name6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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
PubChem CID158903423
Molecular FormulaC115H139ClFN9O
Molecular Weight1717.89 g/mol
Exact Mass1716.08
IUPAC Name6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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
SMILESCC(C)(C)c1cc2[nH]ccc2cc1Cl.CC(C)(C)c1cc2[nH]ccc2cc1F.CC(C)(C)c1cc2cc[nH]c2cc1C(C)(C)C.CC(C)(C)c1cc2ccccc2cn1.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CCc1cc2cc[nH]c2cc1C(C)(C)C.Cc1c[nH]c2cccc(C(C)(C)C)c12.Cc1ccccc1-c1nc2cc(C(C)(C)C)ccc2o1
InChIInChI=1S/C18H19NO.C17H18N2.C16H23N.C14H19N.C13H17N.C13H15N.C12H14ClN.C12H14FN/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;1-5-10-8-11-6-7-15-13(11)9-12(10)14(2,3)4;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);7-10,17H,1-6H3;6-9,15H,5H2,1-4H3;5-8,14H,1-4H3;4-9H,1-3H3;2*4-7,14H,1-3H3
InChIKeyJFSRTFJMNADDDH-UHFFFAOYSA-N
XLogP33.45
TPSA146.55 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.89
LogP ≤ 533.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 with MolForge

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Related Compounds

1-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
CID 58384742
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 59450013
(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-1-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidin-1-ium-2-carboxamide
CID 87364744
1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 90297842
1-[1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-2-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]ethanone
CID 147576582
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-benzoxazol-2-amine;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4,6-dimethyl-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-methyl-1H-benzimidazol-2-amine;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-5-phenyl-1,3-oxazol-2-amine
CID 159419603
(2R)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)-N-[4-[5-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 46893534
[(2S)-2-[6-[2-[2-[(2S)-1-(3-chloro-5-methoxyisoquinoline-1-carbonyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-(3-chloro-5-methoxyisoquinolin-1-yl)methanone
CID 59237009
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1,3-benzoxazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine;N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(1H-imidazol-2-yl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 87523383
2,6-ditert-butyl-1H-benzimidazole;2,5-ditert-butyl-1,3-benzoxazole;2,5-ditert-butyl-1H-indene;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;1,6-ditert-butylindole;2-(2,6-ditert-butylindol-1-yl)-N,N-dimethylethanamine;2,6-ditert-butyl-1-methyl-2,3-dihydroindole;2,6-ditert-butyl-1-methylindole
CID 157100647
4-tert-butyl-1H-benzimidazole;6-tert-butyl-1H-benzimidazole;4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;4-tert-butyl-1-methylbenzimidazole;5-tert-butyl-1-methylbenzimidazole;6-tert-butyl-1-methylbenzimidazole;7-tert-butyl-1-methylbenzimidazole;1-tert-butylnaphthalene;2-tert-butylnaphthalene;8-tert-butylquinoline
CID 157202481
6-tert-butyl-3H-1-benzofuran-2-one;6-tert-butyl-1,3-dihydroindol-2-one;3-tert-butylisoquinoline;5-tert-butyl-3-methyl-1,3-benzoxazol-2-one;5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole;6-tert-butyl-2-phenyl-1H-benzimidazole;5-tert-butyl-2-phenyl-1,3-benzoxazole;7-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole
CID 157371419

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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?
The IUPAC name of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 (CID 158903423) is 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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.
What is the SMILES notation for 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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?
The canonical SMILES for 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 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)c1cc2ccccc2cn1.CC(C)(C)c1ccc2nc(-c3ccccc3)[nH]c2c1.CCc1cc2cc[nH]c2cc1C(C)(C)C.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-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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?
The InChIKey is JFSRTFJMNADDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO.C17H18N2.C16H23N.C14H19N.C13H17N.C13H15N.C12H14ClN.C12H14FN/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;1-5-10-8-11-6-7-15-13(11)9-12(10)14(2,3)4;1-9-8-14-11-7-5-6-10(12(9)11)13(2,3)4;1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;2*1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h5-11H,1-4H3;4-11H,1-3H3,(H,18,19);7-10,17H,1-6H3;6-9,15H,5H2,1-4H3;5-8,14H,1-4H3;4-9H,1-3H3;2*4-7,14H,1-3H3.
What are the key properties of 6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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?
6-tert-butyl-5-chloro-1H-indole;6-tert-butyl-5-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 has a molecular weight of 1717.89 g/mol, XLogP of 33.45, 3 rotatable bonds, 6 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-ethyl-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butylisoquinoline;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 is sourced from PubChem (CID 158903423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).