methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

C50H62BBrN4O10 — CID 159379969

IUPACmethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C25H30N2O4.C16H18BrNO2.C9H14BNO4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h8,11-16,26H,5-7,9-10H2,1-4H3;7-10,18H,2-6H2,1H3;4-6,13-14H,1-3H3
InChIKeyLKTZXODIVISJAA-UHFFFAOYSA-N
MW969.78 g/mol
LogP10.97
Rot. Bonds6

About methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid

methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (PubChem CID 159379969) has the molecular formula C50H62BBrN4O10 and a molecular weight of 969.78 g/mol. Its IUPAC name is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.

Molecular Properties

Compound Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
PubChem CID159379969
Molecular FormulaC50H62BBrN4O10
Molecular Weight969.78 g/mol
Exact Mass968.37
IUPAC Namemethyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1
InChIInChI=1S/C25H30N2O4.C16H18BrNO2.C9H14BNO4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h8,11-16,26H,5-7,9-10H2,1-4H3;7-10,18H,2-6H2,1H3;4-6,13-14H,1-3H3
InChIKeyLKTZXODIVISJAA-UHFFFAOYSA-N
XLogP10.97
TPSA187.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.78
LogP ≤ 510.97
H-Bond Donors ≤ 54
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': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid with MolForge

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Related Compounds

methyl 2-(1-tert-butoxycarbonyl-1H-pyrrol-2-yl)-3-cyclohexyl-1H-indole-6-carboxylate
CID 23152766
methyl 4-[3,4-bis[2-(1H-indol-3-yl)ethyl]-1-(6-methoxycarbonyl-1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole-6-carboxylate
CID 54155462
methyl 2-(3-bromo-2-pyridinyl)-3-cyclohexyl-1H-indole-6-carboxylate
CID 56590791
benzyl (2R)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate;benzyl (2R)-2-[(5-bromo-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
CID 67692466
(2-bromo-3-methylcyclohexyl) 1H-indole-6-carboxylate;3-cyclohexyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-6-carboxylic acid
CID 68794479
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
ethane;1H-indol-6-ylboronic acid;3-(1H-indol-6-ylmethyl)benzoic acid;methyl 3-(bromomethyl)benzoate;methyl 3-(1H-indol-6-ylmethyl)benzoate
CID 157066025
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
Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate
CID 157313793
[(2R,3R)-2-[(2-bromo-1H-indol-3-yl)methyl]-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]pyrrolidin-3-yl] acetate;(2R)-N-[(1S)-1-cyclohexyl-2-[(2R,3R)-3-hydroxy-2-(1H-indol-3-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 157332134
1-bromo-2-(3-iodopropyl)benzene;methyl 1-[3-(2-bromophenyl)propyl]-3-cyclohexylindole-6-carboxylate;methyl 3-cyclohexyl-1H-indole-6-carboxylate
CID 157417179
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The IUPAC name of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid (CID 159379969) is methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid.
What is the SMILES notation for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The canonical SMILES for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is CC(C)(C)OC(=O)n1cccc1B(O)O.COC(=O)c1ccc2c(C3CCCCC3)c(-c3cccn3C(=O)OC(C)(C)C)[nH]c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)[nH]c2c1.
What is the InChIKey of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
The InChIKey is LKTZXODIVISJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4.C16H18BrNO2.C9H14BNO4/c1-25(2,3)31-24(29)27-14-8-11-20(27)22-21(16-9-6-5-7-10-16)18-13-12-17(23(28)30-4)15-19(18)26-22;1-20-16(19)11-7-8-12-13(9-11)18-15(17)14(12)10-5-3-2-4-6-10;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h8,11-16,26H,5-7,9-10H2,1-4H3;7-10,18H,2-6H2,1H3;4-6,13-14H,1-3H3.
What are the key properties of methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid?
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid has a molecular weight of 969.78 g/mol, XLogP of 10.97, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-1H-indole-6-carboxylate;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid is sourced from PubChem (CID 159379969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).