bis(1-methylindol-5-yl)borinic acid

C18H17BN2O — CID 140671665

IUPACbis(1-methylindol-5-yl)borinic acid
SMILESCn1ccc2cc(B(O)c3ccc4c(ccn4C)c3)ccc21
InChIInChI=1S/C18H17BN2O/c1-20-9-7-13-11-15(3-5-17(13)20)19(22)16-4-6-18-14(12-16)8-10-21(18)2/h3-12,22H,1-2H3
InChIKeyHIHOOTOUCQSZOK-UHFFFAOYSA-N
MW288.16 g/mol
LogP1.77
Rot. Bonds2

About bis(1-methylindol-5-yl)borinic acid

bis(1-methylindol-5-yl)borinic acid (PubChem CID 140671665) has the molecular formula C18H17BN2O and a molecular weight of 288.16 g/mol. Its IUPAC name is bis(1-methylindol-5-yl)borinic acid.

Molecular Properties

Compound Namebis(1-methylindol-5-yl)borinic acid
PubChem CID140671665
Molecular FormulaC18H17BN2O
Molecular Weight288.16 g/mol
Exact Mass288.14
IUPAC Namebis(1-methylindol-5-yl)borinic acid
SMILESCn1ccc2cc(B(O)c3ccc4c(ccn4C)c3)ccc21
InChIInChI=1S/C18H17BN2O/c1-20-9-7-13-11-15(3-5-17(13)20)19(22)16-4-6-18-14(12-16)8-10-21(18)2/h3-12,22H,1-2H3
InChIKeyHIHOOTOUCQSZOK-UHFFFAOYSA-N
XLogP1.77
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 bis(1-methylindol-5-yl)borinic acid?
The IUPAC name of bis(1-methylindol-5-yl)borinic acid (CID 140671665) is bis(1-methylindol-5-yl)borinic acid.
What is the SMILES notation for bis(1-methylindol-5-yl)borinic acid?
The canonical SMILES for bis(1-methylindol-5-yl)borinic acid is Cn1ccc2cc(B(O)c3ccc4c(ccn4C)c3)ccc21.
What is the InChIKey of bis(1-methylindol-5-yl)borinic acid?
The InChIKey is HIHOOTOUCQSZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BN2O/c1-20-9-7-13-11-15(3-5-17(13)20)19(22)16-4-6-18-14(12-16)8-10-21(18)2/h3-12,22H,1-2H3.
What are the key properties of bis(1-methylindol-5-yl)borinic acid?
bis(1-methylindol-5-yl)borinic acid has a molecular weight of 288.16 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-methylindol-5-yl)borinic acid is sourced from PubChem (CID 140671665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).