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

C54H52BBrN8O4 — CID 162261389

IUPAC2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;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)cn2Cc1ccccc1C(N)=O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O
InChIInChI=1S/C24H20N4O.C17H12BrN3O.C13H20BNO2/c1-15-18(8-5-9-22(15)25)21-14-28(23-11-10-17(27-2)12-20(21)23)13-16-6-3-4-7-19(16)24(26)29;1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,25H2,1H3,(H2,26,29);2-8,10H,9H2,(H2,19,22);6-8H,15H2,1-5H3
InChIKeyZZHLFZYPRUWXBS-UHFFFAOYSA-N
MW967.78 g/mol
LogP10.88
Rot. Bonds8

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

2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 162261389) has the molecular formula C54H52BBrN8O4 and a molecular weight of 967.78 g/mol. Its IUPAC name is 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID162261389
Molecular FormulaC54H52BBrN8O4
Molecular Weight967.78 g/mol
Exact Mass966.34
IUPAC Name2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;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)cn2Cc1ccccc1C(N)=O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O
InChIInChI=1S/C24H20N4O.C17H12BrN3O.C13H20BNO2/c1-15-18(8-5-9-22(15)25)21-14-28(23-11-10-17(27-2)12-20(21)23)13-16-6-3-4-7-19(16)24(26)29;1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,25H2,1H3,(H2,26,29);2-8,10H,9H2,(H2,19,22);6-8H,15H2,1-5H3
InChIKeyZZHLFZYPRUWXBS-UHFFFAOYSA-N
XLogP10.88
TPSA175.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.78
LogP ≤ 510.88
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'}

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Related Compounds

2-[4-Bromo-3-[[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]methyl]phenyl]-4-methylisoindole-1,3-dione
CID 22123315
2-(1-methyl-1H-indol-5-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoindolin-1-one
CID 59543334
Phenyl-[3-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]methanone
CID 118315300
[3-Benzoyl-11-(4-bromophenyl)-5-[4-(1,3,2-dioxaborolan-2-yl)phenyl]indolo[3,2-b]carbazol-9-yl]-phenylmethanone
CID 123613990
2-[(3-Bromo-5-isocyanoindol-1-yl)methyl]benzamide
CID 141649713
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
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
1-[2-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]ethyl]cyclopropan-1-ol;1-[2-(3-bromo-5-isocyanoindol-1-yl)ethyl]cyclopropan-1-ol;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157851627
6-bromo-2-(1-methylindol-5-yl)-3H-isoindol-1-one;2-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylaniline;bis(2-(1-methylindol-5-yl)-6-pyrrolidin-1-yl-3H-isoindol-1-one);pyrrolidine
CID 157985776
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158190232
3-Bromo-5-isocyano-1-(oxan-4-yl)indole;3-[5-isocyano-1-(oxan-4-yl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158450271
6-bromo-N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide;N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-1-propan-2-ylindole-4-carboxamide
CID 158487734

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 162261389) is 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;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)cn2Cc1ccccc1C(N)=O.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1ccccc1C(N)=O.
What is the InChIKey of 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is ZZHLFZYPRUWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O.C17H12BrN3O.C13H20BNO2/c1-15-18(8-5-9-22(15)25)21-14-28(23-11-10-17(27-2)12-20(21)23)13-16-6-3-4-7-19(16)24(26)29;1-20-12-6-7-16-14(8-12)15(18)10-21(16)9-11-4-2-3-5-13(11)17(19)22;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,25H2,1H3,(H2,26,29);2-8,10H,9H2,(H2,19,22);6-8H,15H2,1-5H3.
What are the key properties of 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 967.78 g/mol, XLogP of 10.88, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]benzamide;2-[(3-bromo-5-isocyanoindol-1-yl)methyl]benzamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 162261389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).