4-(1H-indol-2-yl)butylboronic acid

C12H16BNO2 — CID 67682562

IUPAC4-(1H-indol-2-yl)butylboronic acid
SMILESOB(O)CCCCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H16BNO2/c15-13(16)8-4-3-6-11-9-10-5-1-2-7-12(10)14-11/h1-2,5,7,9,14-16H,3-4,6,8H2
InChIKeyHHCIUFNOVVMOLW-UHFFFAOYSA-N
MW217.08 g/mol
LogP1.96
Rot. Bonds5

About 4-(1H-indol-2-yl)butylboronic acid

4-(1H-indol-2-yl)butylboronic acid (PubChem CID 67682562) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol. Its IUPAC name is 4-(1H-indol-2-yl)butylboronic acid.

Molecular Properties

Compound Name4-(1H-indol-2-yl)butylboronic acid
PubChem CID67682562
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name4-(1H-indol-2-yl)butylboronic acid
SMILESOB(O)CCCCc1cc2ccccc2[nH]1
InChIInChI=1S/C12H16BNO2/c15-13(16)8-4-3-6-11-9-10-5-1-2-7-12(10)14-11/h1-2,5,7,9,14-16H,3-4,6,8H2
InChIKeyHHCIUFNOVVMOLW-UHFFFAOYSA-N
XLogP1.96
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
8-(1H-indol-2-yl)octanoic acid
CID 54343320
2-(3-chloropropyl)-1H-indole
CID 13271043
boric acid;2-(iodomethyl)-1H-indole
CID 174056153
2-(4-methylpentyl)-1H-indole
CID 18761636
disodium bis(4-(1H-indol-2-yl)butanoate)
CID 141404952
2-(2-fluoroethyl)-1H-indole
CID 142633825
2-(4-fluoropentyl)-1H-indole
CID 170987599
2-(1H-indol-2-yl)ethanamine;hydroiodide
CID 175201769
4-(1H-indol-2-yl)butan-2-one
CID 10954278
2-[3-(1H-indol-2-yl)propyl]-1H-benzimidazole
CID 54246993

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-2-yl)butylboronic acid?
The IUPAC name of 4-(1H-indol-2-yl)butylboronic acid (CID 67682562) is 4-(1H-indol-2-yl)butylboronic acid.
What is the SMILES notation for 4-(1H-indol-2-yl)butylboronic acid?
The canonical SMILES for 4-(1H-indol-2-yl)butylboronic acid is OB(O)CCCCc1cc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-indol-2-yl)butylboronic acid?
The InChIKey is HHCIUFNOVVMOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c15-13(16)8-4-3-6-11-9-10-5-1-2-7-12(10)14-11/h1-2,5,7,9,14-16H,3-4,6,8H2.
What are the key properties of 4-(1H-indol-2-yl)butylboronic acid?
4-(1H-indol-2-yl)butylboronic acid has a molecular weight of 217.08 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-2-yl)butylboronic acid is sourced from PubChem (CID 67682562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).