(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate

C81H88Br4N10O12 — CID 159997778

IUPAC(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate
SMILESC.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.OCc1cc(Br)cc2[nH]ccc12
InChIInChI=1S/C24H26BrN3O3.C22H22BrN3O3.C15H20N2O3.C10H8BrNO2.C9H8BrNO.CH4/c1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;10-7-3-6(5-12)8-1-2-11-9(8)4-7;/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);2-5,12H,1H3;1-4,11-12H,5H2;1H4
InChIKeyOHTMVFSRTXOAOG-UHFFFAOYSA-N
MW1713.27 g/mol
LogP18.70
Rot. Bonds23

About (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate

(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate (PubChem CID 159997778) has the molecular formula C81H88Br4N10O12 and a molecular weight of 1713.27 g/mol. Its IUPAC name is (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate.

Molecular Properties

Compound Name(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate
PubChem CID159997778
Molecular FormulaC81H88Br4N10O12
Molecular Weight1713.27 g/mol
Exact Mass1708.33
IUPAC Name(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate
SMILESC.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.OCc1cc(Br)cc2[nH]ccc12
InChIInChI=1S/C24H26BrN3O3.C22H22BrN3O3.C15H20N2O3.C10H8BrNO2.C9H8BrNO.CH4/c1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;10-7-3-6(5-12)8-1-2-11-9(8)4-7;/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);2-5,12H,1H3;1-4,11-12H,5H2;1H4
InChIKeyOHTMVFSRTXOAOG-UHFFFAOYSA-N
XLogP18.70
TPSA291.24 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001713.27
LogP ≤ 518.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate with MolForge

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Related Compounds

6-bromo-1H-indole-3-carboxylic acid;6-bromo-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-1H-indole-3-carboxamide;N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-indole-3-carboxamide;6-(4-fluorophenyl)-N-[(2S)-2-methylhexyl]-1H-indole-3-carboxamide;hydrochloride
CID 157952052
tert-butyl (2S)-2-(6-carbamoyl-4-phenyl-2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate;1-[(2S)-1-cyanopyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxamide;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate;methyl 4-bromo-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-2,3-dihydroindole-6-carboxylate;methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylate;1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-4-phenyl-2,3-dihydroindole-6-carboxylic acid
CID 158529866
CID 159083781
CID 159083781
methane;methyl 6-bromo-1H-indole-4-carboxylate;(6-methyl-1H-indol-4-yl)methanol;3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;methyl 6-methyl-1H-indole-4-carboxylate;methyl 3-[3-[(6-methyl-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;palladium;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;tetrakis(triphenylphosphane)
CID 159123412
CID 159418163
CID 159418163
5-bromo-1-methylindole-7-carbaldehyde;1-(5-bromo-1-methylindol-7-yl)-N,N-dimethylmethanamine;(5-bromo-1-methylindol-7-yl)methanol;3-[3-[(5-bromo-1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;(5-bromo-1-methylindol-7-yl)methyl-trimethylazanium;ethyl 3-[3-[(5-bromo-1-methylindol-7-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 5-bromo-1H-indole-7-carboxylate;methyl 5-bromo-1-methylindole-7-carboxylate;iodide
CID 160070092
lithium;deuterio(fluoro)methane;1-N,2-N-dimethylcyclohexane-1,2-diamine;1-fluoro-4-iodobenzene;1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylic acid;iodocopper;methanol;methyl 6-bromo-1-(4-fluorophenyl)indole-4-carboxylate;methyl 6-bromo-1H-indole-4-carboxylate;methyl 1-(4-fluorophenyl)-6-isocyanoindole-4-carboxylate;hydroxide
CID 160435729
acetonitrile;tert-butyl 6-bromo-4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1-carboxylate;1-O-tert-butyl 4-O-methyl 6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyloxy]indole-1,4-dicarboxylate;methane;methyl 6-bromo-1H-indole-4-carboxylate;methyl 6-bromo-2-oxo-1,3-dihydroindole-4-carboxylate;methyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methyl 3,3,6-tribromo-2-oxo-1H-indole-4-carboxylate;oxolane
CID 161039340
CID 161310765
CID 161310765
tert-butyl (3R)-3-[4-(3-ethylphenyl)-6-(methylcarbamoyl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carboxylate;tert-butyl 4-(3-ethylphenyl)-6-(methylcarbamoyl)-2,3-dihydroindole-1-carboxylate;1-O-tert-butyl 6-O-methyl 4-bromo-2,3-dihydroindole-1,6-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(3-ethylphenyl)-2,3-dihydroindole-1,6-dicarboxylate;1-[(3R)-1-cyanopyrrolidine-3-carbonyl]-4-(3-ethylphenyl)-N-methyl-2,3-dihydroindole-6-carboxamide;4-(3-ethylphenyl)-N-methyl-2,3-dihydro-1H-indole-6-carboxamide;4-(3-ethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-6-carboxylic acid;methyl 4-bromo-2,3-dihydro-1H-indole-6-carboxylate;methyl 4-bromo-1H-indole-6-carboxylate
CID 161815301

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate?
The IUPAC name of (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate (CID 159997778) is (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate.
What is the SMILES notation for (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate?
The canonical SMILES for (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate is C.CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)[nH]c2ccccc21.CCCC(CC(=O)OCC)n1c(=O)n(Cc2cc(Br)cc3[nH]ccc23)c2ccccc21.COC(=O)c1cc(Br)cc2[nH]ccc12.OCc1cc(Br)cc2[nH]ccc12.
What is the InChIKey of (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate?
The InChIKey is OHTMVFSRTXOAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3.C22H22BrN3O3.C15H20N2O3.C10H8BrNO2.C9H8BrNO.CH4/c1-3-7-18(14-23(29)31-4-2)28-22-9-6-5-8-21(22)27(24(28)30)15-16-12-17(25)13-20-19(16)10-11-26-20;1-2-5-16(12-21(27)28)26-20-7-4-3-6-19(20)25(22(26)29)13-14-10-15(23)11-18-17(14)8-9-24-18;1-3-7-11(10-14(18)20-4-2)17-13-9-6-5-8-12(13)16-15(17)19;1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9;10-7-3-6(5-12)8-1-2-11-9(8)4-7;/h5-6,8-13,18,26H,3-4,7,14-15H2,1-2H3;3-4,6-11,16,24H,2,5,12-13H2,1H3,(H,27,28);5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,16,19);2-5,12H,1H3;1-4,11-12H,5H2;1H4.
What are the key properties of (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate?
(6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate has a molecular weight of 1713.27 g/mol, XLogP of 18.70, 23 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1H-indol-4-yl)methanol;3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoic acid;ethyl 3-[3-[(6-bromo-1H-indol-4-yl)methyl]-2-oxobenzimidazol-1-yl]hexanoate;ethyl 3-(2-oxo-3H-benzimidazol-1-yl)hexanoate;methane;methyl 6-bromo-1H-indole-4-carboxylate is sourced from PubChem (CID 159997778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).