3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane

C36H51Br3N4O2Si2 — CID 158326283

IUPAC3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H25BrN2OSi.C9H5BrN2.C9H21BrOSi/c1-18(2,3)23(5,6)22-11-7-10-21-13-16(19)15-12-14(20-4)8-9-17(15)21;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-9(2,3)12(4,5)11-8-6-7-10/h8-9,12-13H,7,10-11H2,1-3,5-6H3;2-5,12H;6-8H2,1-5H3
InChIKeyGPLGKOVHBNTGEI-UHFFFAOYSA-N
MW867.71 g/mol
LogP13.64
Rot. Bonds9

About 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane

3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane (PubChem CID 158326283) has the molecular formula C36H51Br3N4O2Si2 and a molecular weight of 867.71 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
PubChem CID158326283
Molecular FormulaC36H51Br3N4O2Si2
Molecular Weight867.71 g/mol
Exact Mass864.11
IUPAC Name3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCCCBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H25BrN2OSi.C9H5BrN2.C9H21BrOSi/c1-18(2,3)23(5,6)22-11-7-10-21-13-16(19)15-12-14(20-4)8-9-17(15)21;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-9(2,3)12(4,5)11-8-6-7-10/h8-9,12-13H,7,10-11H2,1-3,5-6H3;2-5,12H;6-8H2,1-5H3
InChIKeyGPLGKOVHBNTGEI-UHFFFAOYSA-N
XLogP13.64
TPSA47.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.71
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane 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

2-(3-Bromo-5-isocyanoindol-1-yl)ethoxy-tert-butyl-dimethylsilane
CID 141649665
3-(3-Bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane
CID 141649682
[1-[(3-Bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
CID 141649705
2-[(13-Bromo-5,10,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11(16),12,14-heptaen-5-yl)methoxy]ethyl-trimethylsilane
CID 145774057
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane
CID 157059980
3-bromo-1-[(E)-4-bromobut-2-enyl]-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;(E)-1,4-dibromobut-2-ene
CID 157193169
6-bromo-1H-indole;(6-bromoindol-1-yl)-tri(propan-2-yl)silane
CID 157567321
5-bromo-1H-indole;5-bromo-1-(2-methoxyethyl)indole
CID 157643535
4-bromobut-1-ene;3-bromo-1-but-3-enyl-5-isocyano-6-methylindole;3-bromo-5-isocyano-6-methyl-1H-indole;methane
CID 157683597
3-bromo-5-isocyano-1H-indole;[3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;tert-butyl-dimethyl-(3-methylcyclopentyl)oxysilane
CID 157984719
[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
6-bromo-1-ethylindole;6-bromo-1H-indole
CID 158373742

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane (CID 158326283) is 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OCCCBr.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
The InChIKey is GPLGKOVHBNTGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2OSi.C9H5BrN2.C9H21BrOSi/c1-18(2,3)23(5,6)22-11-7-10-21-13-16(19)15-12-14(20-4)8-9-17(15)21;1-11-6-2-3-9-7(4-6)8(10)5-12-9;1-9(2,3)12(4,5)11-8-6-7-10/h8-9,12-13H,7,10-11H2,1-3,5-6H3;2-5,12H;6-8H2,1-5H3.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane?
3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane has a molecular weight of 867.71 g/mol, XLogP of 13.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 158326283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).