(2-methoxycarbonyl-1H-indol-5-yl)boronic acid

C10H10BNO4 — CID 21014347

IUPAC(2-methoxycarbonyl-1H-indol-5-yl)boronic acid
SMILESCOC(=O)c1cc2cc(B(O)O)ccc2[nH]1
InChIInChI=1S/C10H10BNO4/c1-16-10(13)9-5-6-4-7(11(14)15)2-3-8(6)12-9/h2-5,12,14-15H,1H3
InChIKeyCCQSNIWHVJIPJQ-UHFFFAOYSA-N
MW219.01 g/mol
LogP-0.37
Rot. Bonds2

About (2-methoxycarbonyl-1H-indol-5-yl)boronic acid

(2-methoxycarbonyl-1H-indol-5-yl)boronic acid (PubChem CID 21014347) has the molecular formula C10H10BNO4 and a molecular weight of 219.01 g/mol. Its IUPAC name is (2-methoxycarbonyl-1H-indol-5-yl)boronic acid.

Molecular Properties

Compound Name(2-methoxycarbonyl-1H-indol-5-yl)boronic acid
PubChem CID21014347
Molecular FormulaC10H10BNO4
Molecular Weight219.01 g/mol
Exact Mass219.07
IUPAC Name(2-methoxycarbonyl-1H-indol-5-yl)boronic acid
SMILESCOC(=O)c1cc2cc(B(O)O)ccc2[nH]1
InChIInChI=1S/C10H10BNO4/c1-16-10(13)9-5-6-4-7(11(14)15)2-3-8(6)12-9/h2-5,12,14-15H,1H3
InChIKeyCCQSNIWHVJIPJQ-UHFFFAOYSA-N
XLogP-0.37
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.01
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2-methoxycarbonyl-1H-indol-5-yl)boronic acid?
The IUPAC name of (2-methoxycarbonyl-1H-indol-5-yl)boronic acid (CID 21014347) is (2-methoxycarbonyl-1H-indol-5-yl)boronic acid.
What is the SMILES notation for (2-methoxycarbonyl-1H-indol-5-yl)boronic acid?
The canonical SMILES for (2-methoxycarbonyl-1H-indol-5-yl)boronic acid is COC(=O)c1cc2cc(B(O)O)ccc2[nH]1.
What is the InChIKey of (2-methoxycarbonyl-1H-indol-5-yl)boronic acid?
The InChIKey is CCQSNIWHVJIPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO4/c1-16-10(13)9-5-6-4-7(11(14)15)2-3-8(6)12-9/h2-5,12,14-15H,1H3.
What are the key properties of (2-methoxycarbonyl-1H-indol-5-yl)boronic acid?
(2-methoxycarbonyl-1H-indol-5-yl)boronic acid has a molecular weight of 219.01 g/mol, XLogP of -0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxycarbonyl-1H-indol-5-yl)boronic acid is sourced from PubChem (CID 21014347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).