3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate

C47H62Br2N4O5SSi2 — CID 162001247

IUPAC3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO[Si](C)(C)C(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C20H27BrN2OSi.C18H30O4SSi.C9H5BrN2/c1-19(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;1-15-7-9-16(10-8-15)23(19,20)21-13-18(11-12-18)14-22-24(5,6)17(2,3)4;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10,13-14H2,1-3,5-6H3;7-10H,11-14H2,1-6H3;2-5,12H
InChIKeyYSFXZMVXFFCLTM-UHFFFAOYSA-N
MW1011.08 g/mol
LogP14.74
Rot. Bonds12

About 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate

3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate (PubChem CID 162001247) has the molecular formula C47H62Br2N4O5SSi2 and a molecular weight of 1011.08 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate
PubChem CID162001247
Molecular FormulaC47H62Br2N4O5SSi2
Molecular Weight1011.08 g/mol
Exact Mass1008.23
IUPAC Name3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2(CO[Si](C)(C)C(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C20H27BrN2OSi.C18H30O4SSi.C9H5BrN2/c1-19(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;1-15-7-9-16(10-8-15)23(19,20)21-13-18(11-12-18)14-22-24(5,6)17(2,3)4;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10,13-14H2,1-3,5-6H3;7-10H,11-14H2,1-6H3;2-5,12H
InChIKeyYSFXZMVXFFCLTM-UHFFFAOYSA-N
XLogP14.74
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.08
LogP ≤ 514.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

3-bromo-5-isocyano-6-methyl-1H-indole;[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane;[3-[tert-butyl(dimethyl)silyl]oxycyclohexyl] 4-methylbenzenesulfonate
CID 158302525
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-6-methyl-1H-indole;[(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;[(1S,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 158512715
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
CID 159804982
3-bromo-5-isocyano-1H-indole;4-(3-bromo-5-isocyanoindol-1-yl)butyl-tert-butyl-dimethylsilane;3-bromopropoxy-tert-butyl-dimethylsilane
CID 162156381

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate (CID 162001247) is 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2(CO[Si](C)(C)C(C)(C)C)CC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CC1(CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate?
The InChIKey is YSFXZMVXFFCLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2OSi.C18H30O4SSi.C9H5BrN2/c1-19(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;1-15-7-9-16(10-8-15)23(19,20)21-13-18(11-12-18)14-22-24(5,6)17(2,3)4;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h7-8,11-12H,9-10,13-14H2,1-3,5-6H3;7-10H,11-14H2,1-6H3;2-5,12H.
What are the key properties of 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate?
3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate has a molecular weight of 1011.08 g/mol, XLogP of 14.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-isocyano-1H-indole;[1-[(3-bromo-5-isocyanoindol-1-yl)methyl]cyclopropyl]methoxy-tert-butyl-dimethylsilane;[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162001247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).