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

C115H129BBrN4O21P — CID 158675641

IUPAC1-(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
SMILESC=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)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=C(C)c1ccccc1-3
InChIInChI=1S/C28H29NO4.C27H27NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P/c1-17-20-11-7-8-12-21(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;1-16-19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(27(31)32-2)14-23(21)28(25)15-22(16)26(29)30;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/h7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,29,30);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
InChIKeyIEMFVYVGGXMCHE-UHFFFAOYSA-N
MW2024.99 g/mol
LogP26.10
Rot. Bonds18

About 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

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 (PubChem CID 158675641) has the molecular formula C115H129BBrN4O21P and a molecular weight of 2024.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID158675641
Molecular FormulaC115H129BBrN4O21P
Molecular Weight2024.99 g/mol
Exact Mass2022.82
IUPAC Name1-(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
SMILESC=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)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=C(C)c1ccccc1-3
InChIInChI=1S/C28H29NO4.C27H27NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P/c1-17-20-11-7-8-12-21(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;1-16-19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(27(31)32-2)14-23(21)28(25)15-22(16)26(29)30;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/h7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,29,30);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
InChIKeyIEMFVYVGGXMCHE-UHFFFAOYSA-N
XLogP26.10
TPSA324.67 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.99
LogP ≤ 526.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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 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 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
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
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
lithium;bis(2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid);1-(2-bromo-3-cyclohexyl-1H-indol-6-yl)ethanone;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;hydroxide
CID 158315445
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
cyclohexanone;1H-indole-6-carboxylic acid;methane;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate
CID 159086439
CID 159401160
CID 159401160
cyclohexanone;1H-indole-6-carboxylic acid;methanol;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-(cyclohexen-1-yl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate;palladium;hydrate
CID 159413334
cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methane;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate
CID 160310414
cyclopentanone;3-(cyclopenten-1-yl)-1H-indole-6-carboxylic acid;3-cyclopentyl-1H-indole-6-carboxylic acid;1H-indole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methylindole-6-carboxylate;molecular bromine
CID 160973317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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)c1ccc2c(C3CCCCC3)c(-c3ccccc3C(C)=O)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(B3OC(C)(C)C(C)(C)O3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)O)=C(C)c1ccccc1-3.
What is the InChIKey of 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?
The InChIKey is IEMFVYVGGXMCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4.C27H27NO4.C24H25NO3.C22H30BNO4.C8H7BrO.C6H11O5P/c1-17-20-11-7-8-12-21(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;1-16-19-10-6-7-11-20(19)25-24(17-8-4-3-5-9-17)21-13-12-18(27(31)32-2)14-23(21)28(25)15-22(16)26(29)30;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/h7-8,11-15,18H,4-6,9-10,16H2,1-3H3;6-7,10-14,17H,3-5,8-9,15H2,1-2H3,(H,29,30);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.
What are the key properties of 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?
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 has a molecular weight of 2024.99 g/mol, XLogP of 26.10, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158675641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).