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

C73H101Br3N6O6SSi3 — CID 158302525

IUPAC3-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
SMILESCc1ccc(S(=O)(=O)OC2CCCC(O[Si](C)(C)C(C)(C)C)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/2C22H31BrN2OSi.C19H32O4SSi.C10H7BrN2/c2*1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-15-10-12-18(13-11-15)24(20,21)22-16-8-7-9-17(14-16)23-25(5,6)19(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h2*11,13-14,16-17H,8-10,12H2,1-4,6-7H3;10-13,16-17H,7-9,14H2,1-6H3;3-5,13H,1H3/t16-,17+;16-,17-;;/m11../s1
InChIKeyGMQZJDBRTQYXKV-XDLLDCCNSA-N
MW1514.68 g/mol
LogP24.36
Rot. Bonds11

About 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

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 (PubChem CID 158302525) has the molecular formula C73H101Br3N6O6SSi3 and a molecular weight of 1514.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158302525
Molecular FormulaC73H101Br3N6O6SSi3
Molecular Weight1514.68 g/mol
Exact Mass1510.44
IUPAC Name3-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
SMILESCc1ccc(S(=O)(=O)OC2CCCC(O[Si](C)(C)C(C)(C)C)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C
InChIInChI=1S/2C22H31BrN2OSi.C19H32O4SSi.C10H7BrN2/c2*1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-15-10-12-18(13-11-15)24(20,21)22-16-8-7-9-17(14-16)23-25(5,6)19(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h2*11,13-14,16-17H,8-10,12H2,1-4,6-7H3;10-13,16-17H,7-9,14H2,1-6H3;3-5,13H,1H3/t16-,17+;16-,17-;;/m11../s1
InChIKeyGMQZJDBRTQYXKV-XDLLDCCNSA-N
XLogP24.36
TPSA109.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001514.68
LogP ≤ 524.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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 with MolForge

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Related Compounds

3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;3-bromo-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 157351948
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyano-6-methylindole;3-bromo-5-isocyano-6-methyl-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 157377948
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-6-methyl-1H-indole;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;(3-phenylmethoxycyclobutyl) 4-methylbenzenesulfonate
CID 158656210
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;[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OC2CCCC(O[Si](C)(C)C(C)(C)C)C2)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn([C@@H]3CCC[C@H](O[Si](C)(C)C(C)(C)C)C3)c2cc1C.
What is the InChIKey of 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?
The InChIKey is GMQZJDBRTQYXKV-XDLLDCCNSA-N. The full InChI is InChI=1S/2C22H31BrN2OSi.C19H32O4SSi.C10H7BrN2/c2*1-15-11-21-18(13-20(15)24-5)19(23)14-25(21)16-9-8-10-17(12-16)26-27(6,7)22(2,3)4;1-15-10-12-18(13-11-15)24(20,21)22-16-8-7-9-17(14-16)23-25(5,6)19(2,3)4;1-6-3-10-7(4-9(6)12-2)8(11)5-13-10/h2*11,13-14,16-17H,8-10,12H2,1-4,6-7H3;10-13,16-17H,7-9,14H2,1-6H3;3-5,13H,1H3/t16-,17+;16-,17-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1514.68 g/mol, XLogP of 24.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158302525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).