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

C41H42Br2N4O7S — CID 157351948

IUPAC3-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
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17BrN2O2.C15H20O5S.C9H5BrN2/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,10-11,13H,4-9H2;2-5,13H,6-11H2,1H3;2-5,12H
InChIKeyBHQIDXKHQYJSQV-UHFFFAOYSA-N
MW894.68 g/mol
LogP10.68
Rot. Bonds4

About 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

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 (PubChem CID 157351948) has the molecular formula C41H42Br2N4O7S and a molecular weight of 894.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID157351948
Molecular FormulaC41H42Br2N4O7S
Molecular Weight894.68 g/mol
Exact Mass892.11
IUPAC Name3-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
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C17H17BrN2O2.C15H20O5S.C9H5BrN2/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,10-11,13H,4-9H2;2-5,13H,6-11H2,1H3;2-5,12H
InChIKeyBHQIDXKHQYJSQV-UHFFFAOYSA-N
XLogP10.68
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.68
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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)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-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-6-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;3-bromo-6-chloro-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 158957941
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
CID 159804982
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;3-bromo-6-fluoro-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 160594950
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindole;3-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161857951
3-bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoroindole-5-carbonitrile;3-bromo-6-fluoro-1H-indole-5-carbonitrile;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate
CID 161912662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 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?
The InChIKey is BHQIDXKHQYJSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2.C15H20O5S.C9H5BrN2/c1-19-12-2-3-16-14(10-12)15(18)11-20(16)13-4-6-17(7-5-13)21-8-9-22-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,10-11,13H,4-9H2;2-5,13H,6-11H2,1H3;2-5,12H.
What are the key properties of 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?
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 has a molecular weight of 894.68 g/mol, XLogP of 10.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157351948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).