[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid

C22H25BFN3O2 — CID 59344916

IUPAC[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cccc3c2cc(C(N)=O)n3Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H25BFN3O2/c1-23(29)26-10-8-16(9-11-26)18-6-3-7-20-19(18)13-21(22(25)28)27(20)14-15-4-2-5-17(24)12-15/h2-7,12-13,16,29H,8-11,14H2,1H3,(H2,25,28)
InChIKeyFKCYIQLCIVSTPV-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.22
Rot. Bonds5

About [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid

[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 59344916) has the molecular formula C22H25BFN3O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid
PubChem CID59344916
Molecular FormulaC22H25BFN3O2
Molecular Weight393.27 g/mol
Exact Mass393.20
IUPAC Name[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(c2cccc3c2cc(C(N)=O)n3Cc2cccc(F)c2)CC1
InChIInChI=1S/C22H25BFN3O2/c1-23(29)26-10-8-16(9-11-26)18-6-3-7-20-19(18)13-21(22(25)28)27(20)14-15-4-2-5-17(24)12-15/h2-7,12-13,16,29H,8-11,14H2,1H3,(H2,25,28)
InChIKeyFKCYIQLCIVSTPV-UHFFFAOYSA-N
XLogP3.22
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
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 [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid (CID 59344916) is [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(c2cccc3c2cc(C(N)=O)n3Cc2cccc(F)c2)CC1.
What is the InChIKey of [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is FKCYIQLCIVSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BFN3O2/c1-23(29)26-10-8-16(9-11-26)18-6-3-7-20-19(18)13-21(22(25)28)27(20)14-15-4-2-5-17(24)12-15/h2-7,12-13,16,29H,8-11,14H2,1H3,(H2,25,28).
What are the key properties of [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid?
[4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 393.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-1-[(3-fluorophenyl)methyl]indol-4-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59344916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).