5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one

C31H28BrN3O — CID 25173822

IUPAC5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(Br)cc12
InChIInChI=1S/C31H28BrN3O/c1-22-6-5-17-33-28(22)21-34-18-15-31(16-19-34)27-20-25(32)11-14-29(27)35(30(31)36)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3
InChIKeyYSFBPYKNKPRGMD-UHFFFAOYSA-N
MW538.49 g/mol
LogP7.03
Rot. Bonds4

About 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one

5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 25173822) has the molecular formula C31H28BrN3O and a molecular weight of 538.49 g/mol. Its IUPAC name is 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID25173822
Molecular FormulaC31H28BrN3O
Molecular Weight538.49 g/mol
Exact Mass537.14
IUPAC Name5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(Br)cc12
InChIInChI=1S/C31H28BrN3O/c1-22-6-5-17-33-28(22)21-34-18-15-31(16-19-34)27-20-25(32)11-14-29(27)35(30(31)36)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3
InChIKeyYSFBPYKNKPRGMD-UHFFFAOYSA-N
XLogP7.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one (CID 25173822) is 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(Br)cc12.
What is the InChIKey of 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is YSFBPYKNKPRGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O/c1-22-6-5-17-33-28(22)21-34-18-15-31(16-19-34)27-20-25(32)11-14-29(27)35(30(31)36)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3.
What are the key properties of 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one?
5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 538.49 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1'-[(3-methyl-2-pyridinyl)methyl]-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 25173822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).