[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide

C15H11BF3N2O4S- — CID 89405163

IUPAC[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide
SMILESCOC(=O)c1cnc2c(c1)c([B-](F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11BF3N2O4S/c1-25-15(22)10-7-12-13(16(17,18)19)9-21(14(12)20-8-10)26(23,24)11-5-3-2-4-6-11/h2-9H,1H3/q-1
InChIKeyUEOFZQFAHOTCOX-UHFFFAOYSA-N
MW383.14 g/mol
LogP2.11
Rot. Bonds4

About [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide

[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide (PubChem CID 89405163) has the molecular formula C15H11BF3N2O4S- and a molecular weight of 383.14 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide
PubChem CID89405163
Molecular FormulaC15H11BF3N2O4S-
Molecular Weight383.14 g/mol
Exact Mass383.05
IUPAC Name[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide
SMILESCOC(=O)c1cnc2c(c1)c([B-](F)(F)F)cn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H11BF3N2O4S/c1-25-15(22)10-7-12-13(16(17,18)19)9-21(14(12)20-8-10)26(23,24)11-5-3-2-4-6-11/h2-9H,1H3/q-1
InChIKeyUEOFZQFAHOTCOX-UHFFFAOYSA-N
XLogP2.11
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.14
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752
methyl 3-[1-(benzenesulfonyl)-5-(3,4-dimethoxyphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzoate
CID 70964810
methyl 1-(benzenesulfonyl)-3-[6-[[(2R)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]pyrazin-2-yl]pyrrolo[2,3-b]pyridine-5-carboxylate
CID 71253220
1-(benzenesulfonyl)-N-cyclopropyl-3-iodopyrrolo[2,3-b]pyridine-5-carboxamide
CID 67085911
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
methyl 1-(benzenesulfonyl)-4-formylpyrrole-2-carboxylate
CID 20624037
methyl 2-hydroxy-5-[3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]benzoate
CID 59699712
methyl 3-bromo-1-fluorosulfanylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 146612396
methyl 1-(benzenesulfonyl)indole-6-carboxylate
CID 54598082
5-bromo-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolo[2,3-b]pyridine
CID 141325151
propan-2-yl 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylate
CID 21304522
benzyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866758

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide?
The IUPAC name of [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide (CID 89405163) is [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide.
What is the SMILES notation for [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide?
The canonical SMILES for [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide is COC(=O)c1cnc2c(c1)c([B-](F)(F)F)cn2S(=O)(=O)c1ccccc1.
What is the InChIKey of [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide?
The InChIKey is UEOFZQFAHOTCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF3N2O4S/c1-25-15(22)10-7-12-13(16(17,18)19)9-21(14(12)20-8-10)26(23,24)11-5-3-2-4-6-11/h2-9H,1H3/q-1.
What are the key properties of [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide?
[1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide has a molecular weight of 383.14 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)-5-methoxycarbonylpyrrolo[2,3-b]pyridin-3-yl]-trifluoroboranuide is sourced from PubChem (CID 89405163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).