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

C82H90BBrI2N6O10 — CID 161121818

IUPAC3-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
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4[nH]3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.ICCCI.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21
InChIInChI=1S/C26H26N2O2.C24H24N2O2.C16H18BrNO2.C13H16BNO4.C3H6I2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17;1-28-24(27)17-11-12-18-20(14-17)26-23(22(18)15-7-3-2-4-8-15)21-13-16-9-5-6-10-19(16)25-21;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;4-2-1-3-5/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30);5-6,9-15,25-26H,2-4,7-8H2,1H3;7-10,18H,2-6H2,1H3;4-8,17-18H,1-3H3;1-3H2
InChIKeyULAXVKPPBSAAHU-UHFFFAOYSA-N
MW1664.18 g/mol
LogP20.68
Rot. Bonds10

About 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

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 (PubChem CID 161121818) has the molecular formula C82H90BBrI2N6O10 and a molecular weight of 1664.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID161121818
Molecular FormulaC82H90BBrI2N6O10
Molecular Weight1664.18 g/mol
Exact Mass1662.41
IUPAC Name3-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
SMILESCC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4[nH]3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.ICCCI.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21
InChIInChI=1S/C26H26N2O2.C24H24N2O2.C16H18BrNO2.C13H16BNO4.C3H6I2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17;1-28-24(27)17-11-12-18-20(14-17)26-23(22(18)15-7-3-2-4-8-15)21-13-16-9-5-6-10-19(16)25-21;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;4-2-1-3-5/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30);5-6,9-15,25-26H,2-4,7-8H2,1H3;7-10,18H,2-6H2,1H3;4-8,17-18H,1-3H3;1-3H2
InChIKeyULAXVKPPBSAAHU-UHFFFAOYSA-N
XLogP20.68
TPSA218.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.18
LogP ≤ 520.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(2-bromo-3-cyclohexyl-6-methoxycarbonylindol-1-yl)acetic acid;methyl 2-bromo-3-cyclohexyl-1-ethylindole-6-carboxylate;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate
CID 90834064
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-bromo-1H-benzimidazole;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-(1H-benzimidazol-2-yl)-3-cyclohexyl-1H-indole-6-carboxylate;methyl 2-bromo-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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157660576
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;bis(2-methyloxolane);palladium;hydrate
CID 157833882
(2-Formylphenyl)boronic acid;methyl 2-bromo-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-formylphenyl)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-6-carboxylate
CID 157838971
(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
2-chloro-N,N-dimethylacetamide;3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(2H-quinolin-2-id-6-yl)indole-6-carboxylic acid;methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-2-(2H-quinolin-2-id-6-yl)indole-6-carboxylate;methyl 3-cyclohexyl-2-(2H-quinolin-2-id-6-yl)-1H-indole-6-carboxylate;2H-quinolin-2-id-6-ylboronic acid;tetrakis(yttrium)
CID 158031734
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
methyl 13-cyclohexyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylate;methyl 3-cyclohexyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-1H-indole-6-carboxylate
CID 158122149
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)n1c(B(O)O)cc2ccccc21.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cc4ccccc4[nH]3)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.ICCCI.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1c-3cc2ccccc21.
What is the InChIKey of 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?
The InChIKey is ULAXVKPPBSAAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2.C24H24N2O2.C16H18BrNO2.C13H16BNO4.C3H6I2/c29-26(30)19-11-12-20-22(16-19)28-14-6-13-27-21-10-5-4-9-18(21)15-23(27)25(28)24(20)17-7-2-1-3-8-17;1-28-24(27)17-11-12-18-20(14-17)26-23(22(18)15-7-3-2-4-8-15)21-13-16-9-5-6-10-19(16)25-21;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-13(2,3)19-12(16)15-10-7-5-4-6-9(10)8-11(15)14(17)18;4-2-1-3-5/h4-5,9-12,15-17H,1-3,6-8,13-14H2,(H,29,30);5-6,9-15,25-26H,2-4,7-8H2,1H3;7-10,18H,2-6H2,1H3;4-8,17-18H,1-3H3;1-3H2.
What are the key properties of 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?
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 has a molecular weight of 1664.18 g/mol, XLogP of 20.68, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).