3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C50H48BBrN8O2 — CID 158755277

IUPAC3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;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)cn2Cc1cccnc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccnc1
InChIInChI=1S/C22H18N4.C15H10BrN3.C13H20BNO2/c1-15-18(6-3-7-21(15)23)20-14-26(13-16-5-4-10-25-12-16)22-9-8-17(24-2)11-19(20)22;1-17-12-4-5-15-13(7-12)14(16)10-19(15)9-11-3-2-6-18-8-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,23H2,1H3;2-8,10H,9H2;6-8H,15H2,1-5H3
InChIKeyINZKJAIWOMJTLU-UHFFFAOYSA-N
MW883.70 g/mol
LogP11.47
Rot. Bonds6

About 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158755277) has the molecular formula C50H48BBrN8O2 and a molecular weight of 883.70 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158755277
Molecular FormulaC50H48BBrN8O2
Molecular Weight883.70 g/mol
Exact Mass882.32
IUPAC Name3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;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)cn2Cc1cccnc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccnc1
InChIInChI=1S/C22H18N4.C15H10BrN3.C13H20BNO2/c1-15-18(6-3-7-21(15)23)20-14-26(13-16-5-4-10-25-12-16)22-9-8-17(24-2)11-19(20)22;1-17-12-4-5-15-13(7-12)14(16)10-19(15)9-11-3-2-6-18-8-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,23H2,1H3;2-8,10H,9H2;6-8H,15H2,1-5H3
InChIKeyINZKJAIWOMJTLU-UHFFFAOYSA-N
XLogP11.47
TPSA114.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.70
LogP ≤ 511.47
H-Bond Donors ≤ 52
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

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
5,11-Diphenyl-2-(4-pyridin-4-ylphenyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole
CID 123305055
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
5-Methyl-3,10-diphenyl-7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-4,5-dihydropyrrolo[3,2-a]carbazole
CID 144569501
N-naphthalen-1-yl-N-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]pyridin-3-amine
CID 144830907
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
11-(3-Phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 145340504
2-(2-Methyl-4-pyridin-2-ylphenyl)-3-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)-9-phenylcarbazol-3-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9-phenylcarbazole
CID 147691123

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158755277) is 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;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)cn2Cc1cccnc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2Cc1cccnc1.
What is the InChIKey of 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is INZKJAIWOMJTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4.C15H10BrN3.C13H20BNO2/c1-15-18(6-3-7-21(15)23)20-14-26(13-16-5-4-10-25-12-16)22-9-8-17(24-2)11-19(20)22;1-17-12-4-5-15-13(7-12)14(16)10-19(15)9-11-3-2-6-18-8-11;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h3-12,14H,13,23H2,1H3;2-8,10H,9H2;6-8H,15H2,1-5H3.
What are the key properties of 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 883.70 g/mol, XLogP of 11.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1-(pyridin-3-ylmethyl)indole;3-[5-isocyano-1-(pyridin-3-ylmethyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158755277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).