6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone

C81H101N10O4+ — CID 157428022

IUPAC6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
SMILESCC(C)(C)c1ccc2cc[nH]c2c1.Cc1[nH]nc2cc(C(C)(C)C)ccc12.Cc1c[n+](-c2cc(CC(=O)c3ccc4nc(CCO)[nH]c4c3)cc(CN3CCC(O)C(C)C3)c2)c[nH]1.Cc1ccc(C(C)(C)C)cc1Oc1ccccc1.Cc1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C28H33N5O3.C17H20O.2C12H16N2.C12H15N/c1-18-14-32(7-5-26(18)35)16-21-9-20(10-23(11-21)33-15-19(2)29-17-33)12-27(36)22-3-4-24-25(13-22)31-28(30-24)6-8-34;1-13-10-11-14(17(2,3)4)12-16(13)18-15-8-6-5-7-9-15;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h3-4,9-11,13,15,17-18,26,34-35H,5-8,12,14,16H2,1-2H3,(H,30,31,36);5-12H,1-4H3;2*5-7H,1-4H3,(H,13,14);4-8,13H,1-3H3/p+1
InChIKeyYKWDEDMUJYQCBP-UHFFFAOYSA-O
MW1278.76 g/mol
LogP17.53
Rot. Bonds10

About 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone

6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone (PubChem CID 157428022) has the molecular formula C81H101N10O4+ and a molecular weight of 1278.76 g/mol. Its IUPAC name is 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
PubChem CID157428022
Molecular FormulaC81H101N10O4+
Molecular Weight1278.76 g/mol
Exact Mass1277.80
IUPAC Name6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone
SMILESCC(C)(C)c1ccc2cc[nH]c2c1.Cc1[nH]nc2cc(C(C)(C)C)ccc12.Cc1c[n+](-c2cc(CC(=O)c3ccc4nc(CCO)[nH]c4c3)cc(CN3CCC(O)C(C)C3)c2)c[nH]1.Cc1ccc(C(C)(C)C)cc1Oc1ccccc1.Cc1nc2ccc(C(C)(C)C)cc2[nH]1
InChIInChI=1S/C28H33N5O3.C17H20O.2C12H16N2.C12H15N/c1-18-14-32(7-5-26(18)35)16-21-9-20(10-23(11-21)33-15-19(2)29-17-33)12-27(36)22-3-4-24-25(13-22)31-28(30-24)6-8-34;1-13-10-11-14(17(2,3)4)12-16(13)18-15-8-6-5-7-9-15;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h3-4,9-11,13,15,17-18,26,34-35H,5-8,12,14,16H2,1-2H3,(H,30,31,36);5-12H,1-4H3;2*5-7H,1-4H3,(H,13,14);4-8,13H,1-3H3/p+1
InChIKeyYKWDEDMUJYQCBP-UHFFFAOYSA-O
XLogP17.53
TPSA191.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.76
LogP ≤ 517.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone with MolForge

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Related Compounds

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CID 157248494
3-(3-methoxypropyl)-1-benzofuran;3-(3-methoxypropyl)-2H-indazole;3-(3-methoxypropyl)-1-methylindazole;3-(3-methoxypropyl)-2-methylindazole;1-(3-methoxypropyl)-3-methylindole;1-(3-methoxypropyl)-2-(trifluoromethyl)benzimidazole
CID 157481716
6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;6-tert-butyl-2-methylidene-3H-1-benzofuran;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;7-tert-butyl-2-methylidene-1,4-dihydroquinolin-3-one;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;methane;(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
CID 157938251
N-tert-butyl-1-(4-hydroxycyclohexyl)-2-[[5-[2-(trifluoromethoxy)phenyl]-1H-indazol-3-yl]amino]benzimidazole-5-carboxamide;(3S,4S,5S)-5-[[6-(3,3-dimethylbutanoyl)-7-methoxyisoquinolin-1-yl]oxymethyl]-4-ethyl-3-fluoropyrrolidin-2-one;1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-[(2-methylpropan-2-yl)oxy]isoquinoline-6-carboxamide
CID 159825096
tert-butyl 3-(1-methyl-3-propan-2-ylindol-5-yl)propanoate;3-(1,1-difluoroethyl)-4,4-difluoro-1-propan-2-yl-5,6-dihydrocyclopenta[c]pyrazole;5,7-difluoro-3-propan-2-yl-1H-indole;1,6-dimethyl-5-phenylmethoxy-3-propan-2-ylindole;1,2-di(propan-2-yl)imidazole;4-methyl-3-propan-2-yl-1H-indole;1-propan-2-yl-3,5-bis(trifluoromethyl)pyrazole;1-(1-propan-2-ylindol-3-yl)ethanone;1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol;3-propan-2-yl-6-(trifluoromethyl)-1H-indole;1,3,5-tri(propan-2-yl)pyrazole
CID 160638966
tert-butyl 3-(1-methyl-3-propan-2-ylindol-5-yl)propanoate;3-(1,1-difluoroethyl)-4,4-difluoro-1-propan-2-yl-5,6-dihydrocyclopenta[c]pyrazole;5,7-difluoro-3-propan-2-yl-1H-indole;1,6-dimethylpyrrolo[3,2-c]pyridine;methyl 1,5-di(propan-2-yl)pyrazole-3-carboxylate;N-methyl-1-(4-methyl-1-propan-2-ylbenzimidazol-2-yl)ethenamine;6-methyl-5-phenylmethoxy-3-propan-2-yl-1H-indole;4-methyl-3-propan-2-yl-1H-indole;1-methyl-3-propan-2-yl-6-(trifluoromethyl)indole;1-propan-2-yl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-ol
CID 160714457
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-1-methylindazole-6-carboxamide;[4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methylindazol-6-yl]-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-benzimidazole-4-carboxamide;7-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxamide;4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[1-[2-(trifluoromethoxy)phenyl]ethyl]-1H-indazole-6-carboxamide
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N-(1H-benzimidazol-4-ylmethyl)-3-ethoxy-N-methyl-4-(1H-pyrazol-5-yl)benzamide;3-(2,2-difluoroethoxy)-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide;3-(difluoromethoxy)-4-(3-fluorophenyl)-N-(3H-isoindol-4-ylmethyl)-N-methylbenzamide;3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-(2,2,2-trifluoroethyl)benzamide;3-(fluoromethoxy)-4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide;N-(1H-indazol-7-ylmethyl)-3-(methoxymethyl)-N-methyl-4-phenylbenzamide
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N-[(2S)-3,3-difluorobutan-2-yl]-5-(2,3-dimethylimidazol-4-yl)-7-fluoro-2H-indazole-3-carboxamide;N-[(2S)-3,3-difluorobutan-2-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-indazole-3-carboxamide;N-[(3S)-2,2-difluoro-4-methylpentan-3-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-indazole-3-carboxamide;N-[(3S)-2,2-difluoropentan-3-yl]-5-(2,3-dimethylimidazol-4-yl)-1H-indazole-3-carboxamide;N-(2,2-difluoropropyl)-5-(2,3-dimethylimidazol-4-yl)-1H-indazole-3-carboxamide;5-(2,3-dimethylimidazol-4-yl)-6-fluoro-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazole-3-carboxamide
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7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The IUPAC name of 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone (CID 157428022) is 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone.
What is the SMILES notation for 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The canonical SMILES for 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone is CC(C)(C)c1ccc2cc[nH]c2c1.Cc1[nH]nc2cc(C(C)(C)C)ccc12.Cc1c[n+](-c2cc(CC(=O)c3ccc4nc(CCO)[nH]c4c3)cc(CN3CCC(O)C(C)C3)c2)c[nH]1.Cc1ccc(C(C)(C)C)cc1Oc1ccccc1.Cc1nc2ccc(C(C)(C)C)cc2[nH]1.
What is the InChIKey of 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
The InChIKey is YKWDEDMUJYQCBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H33N5O3.C17H20O.2C12H16N2.C12H15N/c1-18-14-32(7-5-26(18)35)16-21-9-20(10-23(11-21)33-15-19(2)29-17-33)12-27(36)22-3-4-24-25(13-22)31-28(30-24)6-8-34;1-13-10-11-14(17(2,3)4)12-16(13)18-15-8-6-5-7-9-15;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-8-10-6-5-9(12(2,3)4)7-11(10)14-13-8;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10/h3-4,9-11,13,15,17-18,26,34-35H,5-8,12,14,16H2,1-2H3,(H,30,31,36);5-12H,1-4H3;2*5-7H,1-4H3,(H,13,14);4-8,13H,1-3H3/p+1.
What are the key properties of 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone?
6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone has a molecular weight of 1278.76 g/mol, XLogP of 17.53, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-indole;6-tert-butyl-2-methyl-1H-benzimidazole;6-tert-butyl-3-methyl-2H-indazole;4-tert-butyl-1-methyl-2-phenoxybenzene;1-[2-(2-hydroxyethyl)-3H-benzimidazol-5-yl]-2-[3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-5-(5-methyl-1H-imidazol-3-ium-3-yl)phenyl]ethanone is sourced from PubChem (CID 157428022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).