methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C46H50BBrN6O6 — CID 159787926

IUPACmethyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)OC
InChIInChI=1S/C20H19N3O2.C13H20BNO2.C13H11BrN2O2/c1-13-15(5-4-6-18(13)21)17-12-23(10-9-20(24)25-3)19-8-7-14(22-2)11-16(17)19;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-9-3-4-12-10(7-9)11(14)8-16(12)6-5-13(17)18-2/h4-8,11-12H,9-10,21H2,1,3H3;6-8H,15H2,1-5H3;3-4,7-8H,5-6H2,2H3
InChIKeyNIEQJKDTVOXVQB-UHFFFAOYSA-N
MW873.66 g/mol
LogP9.71
Rot. Bonds8

About methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159787926) has the molecular formula C46H50BBrN6O6 and a molecular weight of 873.66 g/mol. Its IUPAC name is methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Namemethyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID159787926
Molecular FormulaC46H50BBrN6O6
Molecular Weight873.66 g/mol
Exact Mass872.31
IUPAC Namemethyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)OC
InChIInChI=1S/C20H19N3O2.C13H20BNO2.C13H11BrN2O2/c1-13-15(5-4-6-18(13)21)17-12-23(10-9-20(24)25-3)19-8-7-14(22-2)11-16(17)19;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-9-3-4-12-10(7-9)11(14)8-16(12)6-5-13(17)18-2/h4-8,11-12H,9-10,21H2,1,3H3;6-8H,15H2,1-5H3;3-4,7-8H,5-6H2,2H3
InChIKeyNIEQJKDTVOXVQB-UHFFFAOYSA-N
XLogP9.71
TPSA141.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.66
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

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Related Compounds

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4-(3-Bromophenyl)pyridine;ethane;7-phenyl-5,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydrobenzo[c]carbazole
CID 144195951
Ethane;9-(1-phenylindol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145133606
9-(1-Phenylindol-5-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145133607
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
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4-Bromopyridine-2-carbonitrile;4-(3-carbazol-9-ylphenyl)pyridine-2-carbonitrile;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
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Tert-butyl 4-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
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3-(3-Bromo-5-isocyanoindol-1-yl)propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanoic acid
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CID 157498549
4-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]-2-methylbutan-2-ol;4-(3-bromo-5-isocyanoindol-1-yl)-2-methylbutan-2-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157535538
3-Bromopyridine-2-carbonitrile;3-(3-carbazol-9-ylphenyl)pyridine-2-carbonitrile;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157575683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159787926) is methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCC(=O)OC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCC(=O)OC.
What is the InChIKey of methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is NIEQJKDTVOXVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C13H20BNO2.C13H11BrN2O2/c1-13-15(5-4-6-18(13)21)17-12-23(10-9-20(24)25-3)19-8-7-14(22-2)11-16(17)19;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-9-3-4-12-10(7-9)11(14)8-16(12)6-5-13(17)18-2/h4-8,11-12H,9-10,21H2,1,3H3;6-8H,15H2,1-5H3;3-4,7-8H,5-6H2,2H3.
What are the key properties of methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 873.66 g/mol, XLogP of 9.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanoate;methyl 3-(3-bromo-5-isocyanoindol-1-yl)propanoate;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159787926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).