[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide

C38H30BBrCl2N6O6S2 — CID 160514832

IUPAC[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide
SMILESNc1ccc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.Nc1ccc(Cl)c(Br)n1.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S=O
InChIInChI=1S/C19H14ClN3.C14H12BNO4S.C5H4BrClN2.O2S/c20-16-10-11-18(21)22-19(16)15-12-23(13-6-2-1-3-7-13)17-9-5-4-8-14(15)17;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;6-5-3(7)1-2-4(8)9-5;1-3-2/h1-12H,(H2,21,22);1-10,17-18H;1-2H,(H2,8,9);
InChIKeyQTNAAWRNYQNUJI-UHFFFAOYSA-N
MW892.45 g/mol
LogP6.90
Rot. Bonds5

About [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide

[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide (PubChem CID 160514832) has the molecular formula C38H30BBrCl2N6O6S2 and a molecular weight of 892.45 g/mol. Its IUPAC name is [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide.

Molecular Properties

Compound Name[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide
PubChem CID160514832
Molecular FormulaC38H30BBrCl2N6O6S2
Molecular Weight892.45 g/mol
Exact Mass890.03
IUPAC Name[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide
SMILESNc1ccc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.Nc1ccc(Cl)c(Br)n1.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S=O
InChIInChI=1S/C19H14ClN3.C14H12BNO4S.C5H4BrClN2.O2S/c20-16-10-11-18(21)22-19(16)15-12-23(13-6-2-1-3-7-13)17-9-5-4-8-14(15)17;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;6-5-3(7)1-2-4(8)9-5;1-3-2/h1-12H,(H2,21,22);1-10,17-18H;1-2H,(H2,8,9);
InChIKeyQTNAAWRNYQNUJI-UHFFFAOYSA-N
XLogP6.90
TPSA196.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.45
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;sulfur dioxide
CID 157266483
9-(Benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene
CID 158447184
benzenesulfonyl chloride;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1H-indole;3-(2,5-dichloropyrimidin-4-yl)-2-methyl-1-phenylindole;methane;sulfur dioxide
CID 158537098
3-Bromo-5-(4-carbazol-9-ylphenyl)pyridin-2-amine;3-bromo-5-chloropyridin-2-amine;(4-carbazol-9-ylphenyl)boronic acid
CID 158547732
1-(2-Bromophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline;1-(3-chlorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 158793026
[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine
CID 159388269
[1-(benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-(3H-inden-1-yl)pyridine;2-bromo-5-chloro-4-iodopyridine;methane
CID 161726859
[1-(Benzenesulfonyl)indol-3-yl]boronic acid;2-bromo-5-chloro-4-iodopyridine;3-(2-bromo-5-chloro-4-pyridinyl)-1-phenylindole;sulfur dioxide
CID 161904748

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide?
The IUPAC name of [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide (CID 160514832) is [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide.
What is the SMILES notation for [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide?
The canonical SMILES for [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide is Nc1ccc(Cl)c(-c2cn(-c3ccccc3)c3ccccc23)n1.Nc1ccc(Cl)c(Br)n1.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S=O.
What is the InChIKey of [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide?
The InChIKey is QTNAAWRNYQNUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3.C14H12BNO4S.C5H4BrClN2.O2S/c20-16-10-11-18(21)22-19(16)15-12-23(13-6-2-1-3-7-13)17-9-5-4-8-14(15)17;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;6-5-3(7)1-2-4(8)9-5;1-3-2/h1-12H,(H2,21,22);1-10,17-18H;1-2H,(H2,8,9);.
What are the key properties of [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide?
[1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide has a molecular weight of 892.45 g/mol, XLogP of 6.90, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)indol-3-yl]boronic acid;6-bromo-5-chloropyridin-2-amine;5-chloro-6-(1-phenylindol-3-yl)pyridin-2-amine;sulfur dioxide is sourced from PubChem (CID 160514832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).