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

C46H50BBrN6O4 — CID 158759926

IUPAC(E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;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)cn2C/C=C/CO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CO
InChIInChI=1S/C20H19N3O.C13H20BNO2.C13H11BrN2O/c1-14-16(6-5-7-19(14)21)18-13-23(10-3-4-11-24)20-9-8-15(22-2)12-17(18)20;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-2-3-7-17/h3-9,12-13,24H,10-11,21H2,1H3;6-8H,15H2,1-5H3;2-5,8-9,17H,6-7H2/b4-3+;;3-2+
InChIKeyIONOBLDDVIVYDG-QUASOBLNSA-N
MW841.66 g/mol
LogP9.68
Rot. Bonds8

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

(E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158759926) has the molecular formula C46H50BBrN6O4 and a molecular weight of 841.66 g/mol. Its IUPAC name is (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name(E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158759926
Molecular FormulaC46H50BBrN6O4
Molecular Weight841.66 g/mol
Exact Mass840.32
IUPAC Name(E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;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)cn2C/C=C/CO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CO
InChIInChI=1S/C20H19N3O.C13H20BNO2.C13H11BrN2O/c1-14-16(6-5-7-19(14)21)18-13-23(10-3-4-11-24)20-9-8-15(22-2)12-17(18)20;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-2-3-7-17/h3-9,12-13,24H,10-11,21H2,1H3;6-8H,15H2,1-5H3;2-5,8-9,17H,6-7H2/b4-3+;;3-2+
InChIKeyIONOBLDDVIVYDG-QUASOBLNSA-N
XLogP9.68
TPSA129.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.66
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,9-Diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[3,2-b]carbazole
CID 90062511
3,6-Diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
CID 90062650
3-Phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole
CID 90062728
3-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-pyrrolo[2,3-c]carbazole
CID 90183049
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
CID 157123579
9-[4-(5-Bromo-2-pyridinyl)phenyl]carbazole;2,5-dibromopyridine;9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157131577
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
CID 157169777
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
CID 157222475
2-bromopyridine;2-pyridin-2-yl-9H-carbazole;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 157415054

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158759926) is (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;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)cn2C/C=C/CO.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C/C=C/CO.
What is the InChIKey of (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is IONOBLDDVIVYDG-QUASOBLNSA-N. The full InChI is InChI=1S/C20H19N3O.C13H20BNO2.C13H11BrN2O/c1-14-16(6-5-7-19(14)21)18-13-23(10-3-4-11-24)20-9-8-15(22-2)12-17(18)20;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14;1-15-10-4-5-13-11(8-10)12(14)9-16(13)6-2-3-7-17/h3-9,12-13,24H,10-11,21H2,1H3;6-8H,15H2,1-5H3;2-5,8-9,17H,6-7H2/b4-3+;;3-2+.
What are the key properties of (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
(E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 841.66 g/mol, XLogP of 9.68, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]but-2-en-1-ol;(E)-4-(3-bromo-5-isocyanoindol-1-yl)but-2-en-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158759926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).