1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole

C91H90N6O13 — CID 90722680

IUPAC1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
SMILESCC(=O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.CC(=O)c1cn(Cc2ccccc2)c2ccc(C)cc12.COOCc1ccc2[nH]ccc2c1.COOCc1ccc2c(c1)c(C(C)=O)cn2Cc1ccccc1.COOCc1ccc2c(ccn2Cc2ccccc2)c1.OC(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H19NO3.C18H17NO3.C18H17NO.C17H17NO2.C10H11NO2.C9H9NO2/c1-14(21)18-12-20(11-15-6-4-3-5-7-15)19-9-8-16(10-17(18)19)13-23-22-2;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18(21)22)9-15(16)17;1-13-8-9-18-16(10-13)17(14(2)20)12-19(18)11-15-6-4-3-5-7-15;1-19-20-13-15-7-8-17-16(11-15)9-10-18(17)12-14-5-3-2-4-6-14;1-12-13-7-8-2-3-10-9(6-8)4-5-11-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h3-10,12H,11,13H2,1-2H3;2-9,11,18,21-22H,10H2,1H3;3-10,12H,11H2,1-2H3;2-11H,12-13H2,1H3;2-6,11H,7H2,1H3;1-5,9-12H
InChIKeyPGRBXTQZHCXLHE-UHFFFAOYSA-N
MW1475.75 g/mol
LogP18.21
Rot. Bonds22

About 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole

1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole (PubChem CID 90722680) has the molecular formula C91H90N6O13 and a molecular weight of 1475.75 g/mol. Its IUPAC name is 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole.

Molecular Properties

Compound Name1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
PubChem CID90722680
Molecular FormulaC91H90N6O13
Molecular Weight1475.75 g/mol
Exact Mass1474.66
IUPAC Name1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
SMILESCC(=O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.CC(=O)c1cn(Cc2ccccc2)c2ccc(C)cc12.COOCc1ccc2[nH]ccc2c1.COOCc1ccc2c(c1)c(C(C)=O)cn2Cc1ccccc1.COOCc1ccc2c(ccn2Cc2ccccc2)c1.OC(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C19H19NO3.C18H17NO3.C18H17NO.C17H17NO2.C10H11NO2.C9H9NO2/c1-14(21)18-12-20(11-15-6-4-3-5-7-15)19-9-8-16(10-17(18)19)13-23-22-2;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18(21)22)9-15(16)17;1-13-8-9-18-16(10-13)17(14(2)20)12-19(18)11-15-6-4-3-5-7-15;1-19-20-13-15-7-8-17-16(11-15)9-10-18(17)12-14-5-3-2-4-6-14;1-12-13-7-8-2-3-10-9(6-8)4-5-11-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h3-10,12H,11,13H2,1-2H3;2-9,11,18,21-22H,10H2,1H3;3-10,12H,11H2,1-2H3;2-11H,12-13H2,1H3;2-6,11H,7H2,1H3;1-5,9-12H
InChIKeyPGRBXTQZHCXLHE-UHFFFAOYSA-N
XLogP18.21
TPSA238.81 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001475.75
LogP ≤ 518.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole with MolForge

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Related Compounds

N-methyl-3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxamide;N-methyl-3-[3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indol-6-yl]propanamide;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-1H-indole-6-carboxylic acid;3-[(2R)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide;3-[(2S)-2-[2-(4-methylphenyl)ethylamino]-2-phenylacetyl]-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
CID 157776520
3-(4,4-Difluorocyclohexyl)-1-[1-(2-hydroxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;(4,4-difluorocyclohexyl)methanamine;3-(4,4-difluorocyclohexyl)-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]propan-1-one;1-(2-methoxyethyl)-4-(trifluoromethyl)indole;1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carboxylic acid;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(2-methoxyethyl)-4-(trifluoromethyl)indol-3-yl]ethanone
CID 162112022
1-[(4-carbamoylphenyl)methyl]-2,3-dihydroindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N,N-dimethylindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-N-methyl-2,3-dihydroindole-5-carboxamide;1-[[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]methyl]-2,3-dihydroindole-5-carboxamide;1-[[4-(phenylcarbamoyl)phenyl]methyl]indole-5-carboxamide
CID 162265664
dodecacopper;dodecakis(9H-carbazole-3,6-dicarboxylate);hexakis(N,N-dimethylacetamide);ethanol
CID 139115380
3-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylindol-1-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide;2-(1H-indol-3-yl)-N-methylethanamine
CID 160809200
CID 69503532
CID 69503532
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410
1-(2-benzyl-1H-indol-3-yl)ethanone;4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid;1-(2-benzyl-1-methylindol-3-yl)ethanone;methyl 4-(2-benzyl-1H-indol-3-yl)-4-hydroxy-2-oxobut-3-enoate;methyl 4-(2-benzyl-1-methylindol-3-yl)-4-hydroxy-2-oxobut-3-enoate
CID 91320789
4-[1-Benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;1-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]ethanone;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(2,2-diphenylethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 91326015
1-[5-(Benzhydrylperoxymethyl)-1-benzylindol-3-yl]ethanone;4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid;methyl 4-[5-(benzhydrylperoxymethyl)-1-benzylindol-3-yl]-4-hydroxy-2-oxobut-3-enoate;methyl 4-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 91574911
3-[5-(hydroxymethyl)-1H-indol-3-yl]-4-(1-methylindol-3-yl)cyclobut-3-ene-1,2-dione
CID 135210332
1-[6-Acetyl-9-[3-(ethylamino)propyl]-6,7-dihydrocarbazol-3-yl]-4-[6-[4-[6-acetyl-9-[3-(propylamino)propyl]carbazol-3-yl]-1-hydroxy-4-oxobutyl]-9-[3-(propan-2-ylamino)propyl]carbazol-3-yl]butane-1,4-dione
CID 143973334

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole?
The IUPAC name of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole (CID 90722680) is 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole.
What is the SMILES notation for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole?
The canonical SMILES for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole is CC(=O)c1cn(Cc2ccccc2)c2ccc(C(O)O)cc12.CC(=O)c1cn(Cc2ccccc2)c2ccc(C)cc12.COOCc1ccc2[nH]ccc2c1.COOCc1ccc2c(c1)c(C(C)=O)cn2Cc1ccccc1.COOCc1ccc2c(ccn2Cc2ccccc2)c1.OC(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole?
The InChIKey is PGRBXTQZHCXLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C18H17NO3.C18H17NO.C17H17NO2.C10H11NO2.C9H9NO2/c1-14(21)18-12-20(11-15-6-4-3-5-7-15)19-9-8-16(10-17(18)19)13-23-22-2;1-12(20)16-11-19(10-13-5-3-2-4-6-13)17-8-7-14(18(21)22)9-15(16)17;1-13-8-9-18-16(10-13)17(14(2)20)12-19(18)11-15-6-4-3-5-7-15;1-19-20-13-15-7-8-17-16(11-15)9-10-18(17)12-14-5-3-2-4-6-14;1-12-13-7-8-2-3-10-9(6-8)4-5-11-10;11-9(12)7-1-2-8-6(5-7)3-4-10-8/h3-10,12H,11,13H2,1-2H3;2-9,11,18,21-22H,10H2,1H3;3-10,12H,11H2,1-2H3;2-11H,12-13H2,1H3;2-6,11H,7H2,1H3;1-5,9-12H.
What are the key properties of 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole?
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole has a molecular weight of 1475.75 g/mol, XLogP of 18.21, 22 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole is sourced from PubChem (CID 90722680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).