[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid

C22H24BN3O4 — CID 67115148

IUPAC[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)C3=CC4=C(B(O)O)C=CCC4=N3)CC1)CO2
InChIInChI=1S/C22H24BN3O4/c24-12-14-4-5-20-16(10-14)22(13-30-20)6-8-26(9-7-22)21(27)19-11-15-17(23(28)29)2-1-3-18(15)25-19/h1-2,4-5,10-11,28-29H,3,6-9,12-13,24H2
InChIKeyWJKAPGQGVNMTEX-UHFFFAOYSA-N
MW405.26 g/mol
LogP1.00
Rot. Bonds3

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

[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid (PubChem CID 67115148) has the molecular formula C22H24BN3O4 and a molecular weight of 405.26 g/mol. Its IUPAC name is [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid.

Molecular Properties

Compound Name[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
PubChem CID67115148
Molecular FormulaC22H24BN3O4
Molecular Weight405.26 g/mol
Exact Mass405.19
IUPAC Name[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)C3=CC4=C(B(O)O)C=CCC4=N3)CC1)CO2
InChIInChI=1S/C22H24BN3O4/c24-12-14-4-5-20-16(10-14)22(13-30-20)6-8-26(9-7-22)21(27)19-11-15-17(23(28)29)2-1-3-18(15)25-19/h1-2,4-5,10-11,28-29H,3,6-9,12-13,24H2
InChIKeyWJKAPGQGVNMTEX-UHFFFAOYSA-N
XLogP1.00
TPSA108.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylfuran-2-yl)methanone
CID 42623696
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(furan-2-yl)prop-2-en-1-one
CID 67279586
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
CID 67279622
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
CID 67279501
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-naphthalen-1-ylprop-2-en-1-one
CID 67279577
[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
CID 88851672
5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 89182544
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 67280239
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-[2-(2-fluorophenyl)ethynyl]-4-[hydroxy(dimethyl)silyl]furan-2-yl]methanone
CID 90213573

Frequently Asked Questions

What is the IUPAC name of [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid?
The IUPAC name of [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid (CID 67115148) is [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid.
What is the SMILES notation for [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid?
The canonical SMILES for [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid is NCc1ccc2c(c1)C1(CCN(C(=O)C3=CC4=C(B(O)O)C=CCC4=N3)CC1)CO2.
What is the InChIKey of [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid?
The InChIKey is WJKAPGQGVNMTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN3O4/c24-12-14-4-5-20-16(10-14)22(13-30-20)6-8-26(9-7-22)21(27)19-11-15-17(23(28)29)2-1-3-18(15)25-19/h1-2,4-5,10-11,28-29H,3,6-9,12-13,24H2.
What are the key properties of [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid?
[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid has a molecular weight of 405.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid is sourced from PubChem (CID 67115148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).