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

C46H54BBrN6O4 — CID 158776374

IUPAC3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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)cn2CCCOC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC
InChIInChI=1S/C20H21N3O.C13H20BNO2.C13H13BrN2O/c1-14-16(6-4-7-19(14)21)18-13-23(10-5-11-24-3)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)6-3-7-17-2/h4,6-9,12-13H,5,10-11,21H2,1,3H3;6-8H,15H2,1-5H3;4-5,8-9H,3,6-7H2,2H3
InChIKeyIQNDMQGVEPYTRI-UHFFFAOYSA-N
MW845.69 g/mol
LogP10.65
Rot. Bonds10

About 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158776374) has the molecular formula C46H54BBrN6O4 and a molecular weight of 845.69 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158776374
Molecular FormulaC46H54BBrN6O4
Molecular Weight845.69 g/mol
Exact Mass844.35
IUPAC Name3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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)cn2CCCOC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC
InChIInChI=1S/C20H21N3O.C13H20BNO2.C13H13BrN2O/c1-14-16(6-4-7-19(14)21)18-13-23(10-5-11-24-3)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)6-3-7-17-2/h4,6-9,12-13H,5,10-11,21H2,1,3H3;6-8H,15H2,1-5H3;4-5,8-9H,3,6-7H2,2H3
InChIKeyIQNDMQGVEPYTRI-UHFFFAOYSA-N
XLogP10.65
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.69
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
9-(4-Bromophenyl)-14-[4-(1,3,2-dioxaborolan-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 123596330
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
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
3-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-pyrrolo[3,2-b]carbazole
CID 148766840
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158776374) is 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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)cn2CCCOC.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCOC.
What is the InChIKey of 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is IQNDMQGVEPYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C13H20BNO2.C13H13BrN2O/c1-14-16(6-4-7-19(14)21)18-13-23(10-5-11-24-3)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)6-3-7-17-2/h4,6-9,12-13H,5,10-11,21H2,1,3H3;6-8H,15H2,1-5H3;4-5,8-9H,3,6-7H2,2H3.
What are the key properties of 3-bromo-5-isocyano-1-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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 845.69 g/mol, XLogP of 10.65, 10 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-(3-methoxypropyl)indole;3-[5-isocyano-1-(3-methoxypropyl)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 158776374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).