[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

C28H29N3O4 — CID 162673173

IUPAC[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(NO)c1ccc(COC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H29N3O4/c32-26(29-34)23-12-10-22(11-13-23)19-35-27(33)30-16-14-28(15-17-30)20-31(18-21-6-2-1-3-7-21)25-9-5-4-8-24(25)28/h1-13,34H,14-20H2,(H,29,32)
InChIKeyKJFQCAJLBHHVPB-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.50
Rot. Bonds5

About [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate

[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 162673173) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID162673173
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate
SMILESO=C(NO)c1ccc(COC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C28H29N3O4/c32-26(29-34)23-12-10-22(11-13-23)19-35-27(33)30-16-14-28(15-17-30)20-31(18-21-6-2-1-3-7-21)25-9-5-4-8-24(25)28/h1-13,34H,14-20H2,(H,29,32)
InChIKeyKJFQCAJLBHHVPB-UHFFFAOYSA-N
XLogP4.50
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate (CID 162673173) is [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is O=C(NO)c1ccc(COC(=O)N2CCC3(CC2)CN(Cc2ccccc2)c2ccccc23)cc1.
What is the InChIKey of [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is KJFQCAJLBHHVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-26(29-34)23-12-10-22(11-13-23)19-35-27(33)30-16-14-28(15-17-30)20-31(18-21-6-2-1-3-7-21)25-9-5-4-8-24(25)28/h1-13,34H,14-20H2,(H,29,32).
What are the key properties of [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate?
[4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 471.56 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxycarbamoyl)phenyl]methyl 1-benzylspiro[2H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 162673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).