[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C60H82BBrN6O4Si2 — CID 158360415

IUPAC[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-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)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H35N3OSi.C20H27BrN2OSi.C13H20BNO2/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-19(2,3)25(5,6)24-14-20(9-10-20)13-23-12-17(21)16-11-15(22-4)7-8-18(16)23;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;7-8,11-12H,9-10,13-14H2,1-3,5-6H3;6-8H,15H2,1-5H3
InChIKeyGTKADJQCRHEEHT-UHFFFAOYSA-N
MW1098.24 g/mol
LogP16.18
Rot. Bonds12

About [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158360415) has the molecular formula C60H82BBrN6O4Si2 and a molecular weight of 1098.24 g/mol. Its IUPAC name is [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID158360415
Molecular FormulaC60H82BBrN6O4Si2
Molecular Weight1098.24 g/mol
Exact Mass1096.52
IUPAC Name[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-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)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C27H35N3OSi.C20H27BrN2OSi.C13H20BNO2/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-19(2,3)25(5,6)24-14-20(9-10-20)13-23-12-17(21)16-11-15(22-4)7-8-18(16)23;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;7-8,11-12H,9-10,13-14H2,1-3,5-6H3;6-8H,15H2,1-5H3
InChIKeyGTKADJQCRHEEHT-UHFFFAOYSA-N
XLogP16.18
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.24
LogP ≤ 516.18
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'}

Analyze [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-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

[1-[[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]methyl]cyclopropyl]methanol;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline
CID 157108892
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
3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
CID 158326283
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
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
(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
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
[3-(3-Bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158884108
4-(3-bromo-5-isocyano-6-methylindol-1-yl)butane-1,2-diol;4-[3-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-5-isocyano-6-methylindol-1-yl]butane-1,2-diol;2-(6,6-dimethyl-7,8-dihydro-5H-naphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158944210
3-(3-Bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159018581
3-[3-(3-Amino-2-methylphenyl)-5-isocyanoindol-1-yl]propanamide;3-(3-bromo-5-isocyanoindol-1-yl)propanamide;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 159044974

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158360415) is [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-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 [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-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)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is GTKADJQCRHEEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OSi.C20H27BrN2OSi.C13H20BNO2/c1-19-21(9-8-10-24(19)28)23-16-30(25-12-11-20(29-5)15-22(23)25)17-27(13-14-27)18-31-32(6,7)26(2,3)4;1-19(2,3)25(5,6)24-14-20(9-10-20)13-23-12-17(21)16-11-15(22-4)7-8-18(16)23;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8-12,15-16H,13-14,17-18,28H2,1-4,6-7H3;7-8,11-12H,9-10,13-14H2,1-3,5-6H3;6-8H,15H2,1-5H3.
What are the key properties of [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1098.24 g/mol, XLogP of 16.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;3-[1-[[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 158360415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).