(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid

C15H14BNO4S — CID 162416582

IUPAC(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid
SMILESCS(=O)(=O)n1c(-c2ccccc2)c(B(O)O)c2ccccc21
InChIInChI=1S/C15H14BNO4S/c1-22(20,21)17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10,18-19H,1H3
InChIKeyZZXNNVJBZVUZTD-UHFFFAOYSA-N
MW315.16 g/mol
LogP0.80
Rot. Bonds3

About (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid

(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid (PubChem CID 162416582) has the molecular formula C15H14BNO4S and a molecular weight of 315.16 g/mol. Its IUPAC name is (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid.

Molecular Properties

Compound Name(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid
PubChem CID162416582
Molecular FormulaC15H14BNO4S
Molecular Weight315.16 g/mol
Exact Mass315.07
IUPAC Name(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid
SMILESCS(=O)(=O)n1c(-c2ccccc2)c(B(O)O)c2ccccc21
InChIInChI=1S/C15H14BNO4S/c1-22(20,21)17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10,18-19H,1H3
InChIKeyZZXNNVJBZVUZTD-UHFFFAOYSA-N
XLogP0.80
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid?
The IUPAC name of (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid (CID 162416582) is (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid.
What is the SMILES notation for (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid?
The canonical SMILES for (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid is CS(=O)(=O)n1c(-c2ccccc2)c(B(O)O)c2ccccc21.
What is the InChIKey of (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid?
The InChIKey is ZZXNNVJBZVUZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BNO4S/c1-22(20,21)17-13-10-6-5-9-12(13)14(16(18)19)15(17)11-7-3-2-4-8-11/h2-10,18-19H,1H3.
What are the key properties of (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid?
(1-methylsulfonyl-2-phenylindol-3-yl)boronic acid has a molecular weight of 315.16 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonyl-2-phenylindol-3-yl)boronic acid is sourced from PubChem (CID 162416582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).