sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide

C145H165BBrN5NaO26P — CID 158116391

IUPACsodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
SMILESC.C=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1ccccc1Br.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.[Na+].[OH-]
InChIInChI=1S/3C28H29NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P.CH4.Na.H2O/c3*1-17-20-11-7-8-12-21(20)26-25(18-9-5-4-6-10-18)22-14-13-19(27(30)32-2)15-24(22)29(26)16-23(17)28(31)33-3;1-15(26)18-10-6-7-11-19(18)23-22(16-8-4-3-5-9-16)20-13-12-17(24(27)28-2)14-21(20)25-23;1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-6(10)7-4-2-3-5-8(7)9;1-5(6(7)9-2)12(8,10-3)11-4;;;/h3*7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,16,25H,3-5,8-9H2,1-2H3;11-14,24H,6-10H2,1-5H3;2-5H,1H3;1H2,2-4H3;1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyFRBDCXPACUXUPN-UHFFFAOYSA-M
MW2538.60 g/mol
LogP29.76
Rot. Bonds21

About sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide

sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide (PubChem CID 158116391) has the molecular formula C145H165BBrN5NaO26P and a molecular weight of 2538.60 g/mol. Its IUPAC name is sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide.

Molecular Properties

Compound Namesodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
PubChem CID158116391
Molecular FormulaC145H165BBrN5NaO26P
Molecular Weight2538.60 g/mol
Exact Mass2536.07
IUPAC Namesodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
SMILESC.C=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1ccccc1Br.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.[Na+].[OH-]
InChIInChI=1S/3C28H29NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P.CH4.Na.H2O/c3*1-17-20-11-7-8-12-21(20)26-25(18-9-5-4-6-10-18)22-14-13-19(27(30)32-2)15-24(22)29(26)16-23(17)28(31)33-3;1-15(26)18-10-6-7-11-19(18)23-22(16-8-4-3-5-9-16)20-13-12-17(24(27)28-2)14-21(20)25-23;1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-6(10)7-4-2-3-5-8(7)9;1-5(6(7)9-2)12(8,10-3)11-4;;;/h3*7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,16,25H,3-5,8-9H2,1-2H3;11-14,24H,6-10H2,1-5H3;2-5H,1H3;1H2,2-4H3;1H4;;1H2/q;;;;;;;;+1;/p-1
InChIKeyFRBDCXPACUXUPN-UHFFFAOYSA-M
XLogP29.76
TPSA401.20 Ų
H-Bond Donors2
H-Bond Acceptors29
Rotatable Bonds21
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.60
LogP ≤ 529.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide with MolForge

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Related Compounds

3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;methoxymethylbenzene;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 157124078
(2-formylphenyl)boronic acid;methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 1-(2-cyanoethyl)-3-cyclohexyl-2-(2-formylphenyl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-formylphenyl)-1H-indole-6-carboxylate;bis(prop-2-enenitrile)
CID 157965782
tert-butyl 2-(2-acetyl-4-fluorophenyl)-3-cyclohexyl-1H-indole-6-carboxylate;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-fluoro-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate
CID 158124884
Methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)indole-6-carboxylate;5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158135379
1-(2-bromophenyl)ethanone;13-cyclohexyl-10-methoxycarbonyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate
CID 158675641
sodium;1-(2-bromophenyl)ethanone;13-cyclohexyl-10-methoxycarbonyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 13-cyclohexyl-5-methyl-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate;methyl 3-cyclohexyl-2-(4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide
CID 158918552
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid;1,3-diiodopropane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 161121818
3-cyclohexyl-10,15-diazapentacyclo[13.7.0.02,10.04,9.016,21]docosa-1(22),2,4(9),5,7,16,18,20-octaene-7-carboxylic acid;1,4-diiodobutane;ethane;methoxymethane;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(1H-indol-2-yl)-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]boronic acid
CID 162022466

Frequently Asked Questions

What is the IUPAC name of sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?
The IUPAC name of sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide (CID 158116391) is sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide.
What is the SMILES notation for sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?
The canonical SMILES for sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide is C.C=C(C(=O)OC)P(=O)(OC)OC.CC(=O)c1ccccc1Br.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)C1=C(C)c2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.[Na+].[OH-].
What is the InChIKey of sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?
The InChIKey is FRBDCXPACUXUPN-UHFFFAOYSA-M. The full InChI is InChI=1S/3C28H29NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P.CH4.Na.H2O/c3*1-17-20-11-7-8-12-21(20)26-25(18-9-5-4-6-10-18)22-14-13-19(27(30)32-2)15-24(22)29(26)16-23(17)28(31)33-3;1-15(26)18-10-6-7-11-19(18)23-22(16-8-4-3-5-9-16)20-13-12-17(24(27)28-2)14-21(20)25-23;1-21(2)22(3,4)28-23(27-21)19-18(14-9-7-6-8-10-14)16-12-11-15(20(25)26-5)13-17(16)24-19;1-6(10)7-4-2-3-5-8(7)9;1-5(6(7)9-2)12(8,10-3)11-4;;;/h3*7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,16,25H,3-5,8-9H2,1-2H3;11-14,24H,6-10H2,1-5H3;2-5H,1H3;1H2,2-4H3;1H4;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide?
sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide has a molecular weight of 2538.60 g/mol, XLogP of 29.76, 21 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-(2-bromophenyl)ethanone;tris(dimethyl 13-cyclohexyl-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate);methane;methyl 2-(2-acetylphenyl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylate;methyl 2-dimethoxyphosphorylprop-2-enoate;hydroxide is sourced from PubChem (CID 158116391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).