[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid

C21H24BN3O3 — CID 67115206

IUPAC[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)C3=CCC4=NC(B(O)O)=CC4=C3)CC2)c1
InChIInChI=1S/C21H24BN3O3/c23-13-14-2-1-3-16(10-14)15-6-8-25(9-7-15)21(26)17-4-5-19-18(11-17)12-20(24-19)22(27)28/h1-4,10-12,15,27-28H,5-9,13,23H2
InChIKeyXIFVDWZHFOMEJP-UHFFFAOYSA-N
MW377.25 g/mol
LogP1.46
Rot. Bonds4

About [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid

[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid (PubChem CID 67115206) has the molecular formula C21H24BN3O3 and a molecular weight of 377.25 g/mol. Its IUPAC name is [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid
PubChem CID67115206
Molecular FormulaC21H24BN3O3
Molecular Weight377.25 g/mol
Exact Mass377.19
IUPAC Name[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)C3=CCC4=NC(B(O)O)=CC4=C3)CC2)c1
InChIInChI=1S/C21H24BN3O3/c23-13-14-2-1-3-16(10-14)15-6-8-25(9-7-15)21(26)17-4-5-19-18(11-17)12-20(24-19)22(27)28/h1-4,10-12,15,27-28H,5-9,13,23H2
InChIKeyXIFVDWZHFOMEJP-UHFFFAOYSA-N
XLogP1.46
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.25
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
CID 90206990
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 23587399
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
(2-amino-3,5-dichlorophenyl)-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 23587256

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid?
The IUPAC name of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid (CID 67115206) is [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid.
What is the SMILES notation for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid?
The canonical SMILES for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid is NCc1cccc(C2CCN(C(=O)C3=CCC4=NC(B(O)O)=CC4=C3)CC2)c1.
What is the InChIKey of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid?
The InChIKey is XIFVDWZHFOMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O3/c23-13-14-2-1-3-16(10-14)15-6-8-25(9-7-15)21(26)17-4-5-19-18(11-17)12-20(24-19)22(27)28/h1-4,10-12,15,27-28H,5-9,13,23H2.
What are the key properties of [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid?
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid has a molecular weight of 377.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid is sourced from PubChem (CID 67115206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).