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

C41H40Br2F2N4O7S — CID 160594950

IUPAC3-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
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1F
InChIInChI=1S/C17H16BrFN2O2.C15H20O5S.C9H4BrFN2/c1-20-15-8-12-13(18)10-21(16(12)9-14(15)19)11-2-4-17(5-3-11)22-6-7-23-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h8-11H,2-7H2;2-5,13H,6-11H2,1H3;2-4,13H
InChIKeyRDMUPNMRMFLZGQ-UHFFFAOYSA-N
MW930.66 g/mol
LogP10.96
Rot. Bonds4

About 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

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 (PubChem CID 160594950) has the molecular formula C41H40Br2F2N4O7S and a molecular weight of 930.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160594950
Molecular FormulaC41H40Br2F2N4O7S
Molecular Weight930.66 g/mol
Exact Mass928.10
IUPAC Name3-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
SMILESCc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1F
InChIInChI=1S/C17H16BrFN2O2.C15H20O5S.C9H4BrFN2/c1-20-15-8-12-13(18)10-21(16(12)9-14(15)19)11-2-4-17(5-3-11)22-6-7-23-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h8-11H,2-7H2;2-5,13H,6-11H2,1H3;2-4,13H
InChIKeyRDMUPNMRMFLZGQ-UHFFFAOYSA-N
XLogP10.96
TPSA109.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.66
LogP ≤ 510.96
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'}

Analyze 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 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-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-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)-6-fluoro-5-isocyanoindole;3-bromo-6-fluoro-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)-6-fluoro-5-isocyanoindole;3-bromo-6-fluoro-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate (CID 160594950) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)OC2CCC3(CC2)OCCO3)cc1.[C-]#[N+]c1cc2c(Br)c[nH]c2cc1F.[C-]#[N+]c1cc2c(Br)cn(C3CCC4(CC3)OCCO4)c2cc1F.
What is the InChIKey of 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?
The InChIKey is RDMUPNMRMFLZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O2.C15H20O5S.C9H4BrFN2/c1-20-15-8-12-13(18)10-21(16(12)9-14(15)19)11-2-4-17(5-3-11)22-6-7-23-17;1-12-2-4-14(5-3-12)21(16,17)20-13-6-8-15(9-7-13)18-10-11-19-15;1-12-9-2-5-6(10)4-13-8(5)3-7(9)11/h8-11H,2-7H2;2-5,13H,6-11H2,1H3;2-4,13H.
What are the key properties of 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?
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 has a molecular weight of 930.66 g/mol, XLogP of 10.96, 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)-6-fluoro-5-isocyanoindole;3-bromo-6-fluoro-5-isocyano-1H-indole;1,4-dioxaspiro[4.5]decan-8-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 160594950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).