3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate

C35H34Br2N4O5S — CID 159804982

IUPAC3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCOCC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCOCC1
InChIInChI=1S/C14H13BrN2O.C12H16O4S.C9H5BrN2/c1-16-10-2-3-14-12(8-10)13(15)9-17(14)11-4-6-18-7-5-11;1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,8-9,11H,4-7H2;2-5,11H,6-9H2,1H3;2-5,12H
InChIKeyNKGVJBJATVHNQL-UHFFFAOYSA-N
MW782.55 g/mol
LogP9.67
Rot. Bonds4

About 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate

3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate (PubChem CID 159804982) has the molecular formula C35H34Br2N4O5S and a molecular weight of 782.55 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
PubChem CID159804982
Molecular FormulaC35H34Br2N4O5S
Molecular Weight782.55 g/mol
Exact Mass780.06
IUPAC Name3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCOCC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCOCC1
InChIInChI=1S/C14H13BrN2O.C12H16O4S.C9H5BrN2/c1-16-10-2-3-14-12(8-10)13(15)9-17(14)11-4-6-18-7-5-11;1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,8-9,11H,4-7H2;2-5,11H,6-9H2,1H3;2-5,12H
InChIKeyNKGVJBJATVHNQL-UHFFFAOYSA-N
XLogP9.67
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.55
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-3-ylmethyl)indole;3-(bromomethyl)oxane
CID 157059980
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)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-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-5-isocyano-6-methyl-1H-indole;tert-butyl 4-(3-bromo-5-isocyano-6-methylindol-1-yl)piperidine-1-carboxylate;tert-butyl 4-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 160952670
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-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate?
The IUPAC name of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate (CID 159804982) is 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate?
The canonical SMILES for 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCOCC2)cc1.[C-]#[N+]c1ccc2[nH]cc(Br)c2c1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCOCC1.
What is the InChIKey of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate?
The InChIKey is NKGVJBJATVHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O.C12H16O4S.C9H5BrN2/c1-16-10-2-3-14-12(8-10)13(15)9-17(14)11-4-6-18-7-5-11;1-10-2-4-12(5-3-10)17(13,14)16-11-6-8-15-9-7-11;1-11-6-2-3-9-7(4-6)8(10)5-12-9/h2-3,8-9,11H,4-7H2;2-5,11H,6-9H2,1H3;2-5,12H.
What are the key properties of 3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate?
3-bromo-5-isocyano-1H-indole;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate has a molecular weight of 782.55 g/mol, XLogP of 9.67, 4 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;3-bromo-5-isocyano-1-(oxan-4-yl)indole;oxan-4-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 159804982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).