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

C58H72BBrN4O8 — CID 158135379

IUPACmethyl 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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1
InChIInChI=1S/C26H30N2O3.C19H22BrNO3.C13H20BNO2/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29;1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h9-14,18H,4-8,15,27H2,1-3H3;8-10,13H,3-7,11H2,1-2H3;6-8H,15H2,1-5H3
InChIKeyFTGYVSXLHCIKRR-UHFFFAOYSA-N
MW1043.95 g/mol
LogP12.33
Rot. Bonds10

About 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

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 (PubChem CID 158135379) has the molecular formula C58H72BBrN4O8 and a molecular weight of 1043.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158135379
Molecular FormulaC58H72BBrN4O8
Molecular Weight1043.95 g/mol
Exact Mass1042.46
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1
InChIInChI=1S/C26H30N2O3.C19H22BrNO3.C13H20BNO2/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29;1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h9-14,18H,4-8,15,27H2,1-3H3;8-10,13H,3-7,11H2,1-2H3;6-8H,15H2,1-5H3
InChIKeyFTGYVSXLHCIKRR-UHFFFAOYSA-N
XLogP12.33
TPSA167.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.95
LogP ≤ 512.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-Iodo-4-(trifluoromethyl)benzene;methyl 3-cyclopentyl-1-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-[4-(trifluoromethyl)phenyl]indole-6-carboxylate
CID 161562406
methyl 2-(2-amino-4-methylphenyl)-3-cyclohexyl-1-(2-oxopropyl)-1H-indole-6-carboxylate
CID 23152693
methyl 2-bromo-3-cyclohexyl-1-(2-oxopropyl)-1H-indole-6-carboxylate
CID 23152818
2-Bromo-1-tert-butoxycarbonylmethyl-3-cyclohexyl-1H-indole-6-carboxylic acid methyl ester
CID 29943315
tert-butyl 2-bromo-3-cyclohexyl-1-(2-methoxy-2-oxoethyl)-1H-indole-6-carboxylate
CID 68511006
Methyl 2-bromo-3-phenyl-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
CID 69005200
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-1H-indole-6-carboxylate
CID 69094368
Methyl 2-(2-aminophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 69205445
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate
CID 69387075
6-Amino-3,3-bis(9-ethylcarbazol-3-yl)-4,5-dimethyl-2-benzofuran-1-one
CID 70398993
methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-(2-ethenylphenyl)-1-prop-2-ynylindole-6-carboxylate
CID 87605196
Ethyl 2,5-bis[(9-ethylcarbazol-3-yl)-methylamino]-4-(3-oxoprop-2-enoyl)benzoate
CID 90790488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(C)cc3N)n(CC(C)=O)c2c1.COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CC(C)=O)c2c1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)c(N)c1.
What is the InChIKey of 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?
The InChIKey is FTGYVSXLHCIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3.C19H22BrNO3.C13H20BNO2/c1-16-9-11-20(22(27)13-16)25-24(18-7-5-4-6-8-18)21-12-10-19(26(30)31-3)14-23(21)28(25)15-17(2)29;1-12(22)11-21-16-10-14(19(23)24-2)8-9-15(16)17(18(21)20)13-6-4-3-5-7-13;1-9-6-7-10(11(15)8-9)14-16-12(2,3)13(4,5)17-14/h9-14,18H,4-8,15,27H2,1-3H3;8-10,13H,3-7,11H2,1-2H3;6-8H,15H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 1043.95 g/mol, XLogP of 12.33, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158135379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).