3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid

C28H32BClN2O2 — CID 161221557

IUPAC3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid
SMILESC1=CC(c2ccc3cc[nH]c3c2)CCC1.ClC1C=CCCC1.OB(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C14H15N.C8H8BNO2.C6H9Cl/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6/h2,4,6-11,15H,1,3,5H2;1-5,10-12H;2,4,6H,1,3,5H2
InChIKeyUXOQHQLAIORFOM-UHFFFAOYSA-N
MW474.84 g/mol
LogP6.17
Rot. Bonds2

About 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid

3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid (PubChem CID 161221557) has the molecular formula C28H32BClN2O2 and a molecular weight of 474.84 g/mol. Its IUPAC name is 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid.

Molecular Properties

Compound Name3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid
PubChem CID161221557
Molecular FormulaC28H32BClN2O2
Molecular Weight474.84 g/mol
Exact Mass474.22
IUPAC Name3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid
SMILESC1=CC(c2ccc3cc[nH]c3c2)CCC1.ClC1C=CCCC1.OB(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C14H15N.C8H8BNO2.C6H9Cl/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6/h2,4,6-11,15H,1,3,5H2;1-5,10-12H;2,4,6H,1,3,5H2
InChIKeyUXOQHQLAIORFOM-UHFFFAOYSA-N
XLogP6.17
TPSA72.04 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid?
The IUPAC name of 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid (CID 161221557) is 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid.
What is the SMILES notation for 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid?
The canonical SMILES for 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid is C1=CC(c2ccc3cc[nH]c3c2)CCC1.ClC1C=CCCC1.OB(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid?
The InChIKey is UXOQHQLAIORFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.C8H8BNO2.C6H9Cl/c1-2-4-11(5-3-1)13-7-6-12-8-9-15-14(12)10-13;11-9(12)7-2-1-6-3-4-10-8(6)5-7;7-6-4-2-1-3-5-6/h2,4,6-11,15H,1,3,5H2;1-5,10-12H;2,4,6H,1,3,5H2.
What are the key properties of 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid?
3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid has a molecular weight of 474.84 g/mol, XLogP of 6.17, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorocyclohexene;6-cyclohex-2-en-1-yl-1H-indole;1H-indol-6-ylboronic acid is sourced from PubChem (CID 161221557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).