1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

C30H31ClFN3O2 — CID 162652474

IUPAC1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(Cc1ccc(F)cc1)C2C
InChIInChI=1S/C30H31ClFN3O2/c1-20-30(13-15-34(16-14-30)21(2)36)26-17-23(29(37)33-18-24-5-3-4-6-27(24)31)9-12-28(26)35(20)19-22-7-10-25(32)11-8-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,33,37)
InChIKeyUTKNLLIMQOXGCL-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.70
Rot. Bonds5

About 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide

1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 162652474) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID162652474
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC Name1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(Cc1ccc(F)cc1)C2C
InChIInChI=1S/C30H31ClFN3O2/c1-20-30(13-15-34(16-14-30)21(2)36)26-17-23(29(37)33-18-24-5-3-4-6-27(24)31)9-12-28(26)35(20)19-22-7-10-25(32)11-8-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,33,37)
InChIKeyUTKNLLIMQOXGCL-UHFFFAOYSA-N
XLogP5.70
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 162652474) is 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(Cc1ccc(F)cc1)C2C.
What is the InChIKey of 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is UTKNLLIMQOXGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c1-20-30(13-15-34(16-14-30)21(2)36)26-17-23(29(37)33-18-24-5-3-4-6-27(24)31)9-12-28(26)35(20)19-22-7-10-25(32)11-8-22/h3-12,17,20H,13-16,18-19H2,1-2H3,(H,33,37).
What are the key properties of 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 520.05 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-acetyl-N-[(2-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-2-methylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 162652474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).