1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid

C32H29N3O3 — CID 57388001

IUPAC1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(C(=O)O)cc12
InChIInChI=1S/C32H29N3O3/c1-22-6-5-17-33-28(22)21-34-18-15-32(16-19-34)27-20-25(30(36)37)11-14-29(27)35(31(32)38)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3,(H,36,37)
InChIKeyNVDUPXDEBARONG-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.97
Rot. Bonds5

About 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid

1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid (PubChem CID 57388001) has the molecular formula C32H29N3O3 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid.

Molecular Properties

Compound Name1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
PubChem CID57388001
Molecular FormulaC32H29N3O3
Molecular Weight503.60 g/mol
Exact Mass503.22
IUPAC Name1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid
SMILESCc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(C(=O)O)cc12
InChIInChI=1S/C32H29N3O3/c1-22-6-5-17-33-28(22)21-34-18-15-32(16-19-34)27-20-25(30(36)37)11-14-29(27)35(31(32)38)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3,(H,36,37)
InChIKeyNVDUPXDEBARONG-UHFFFAOYSA-N
XLogP5.97
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The IUPAC name of 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid (CID 57388001) is 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid.
What is the SMILES notation for 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The canonical SMILES for 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid is Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccccc3)cc1)c1ccc(C(=O)O)cc12.
What is the InChIKey of 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid?
The InChIKey is NVDUPXDEBARONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3/c1-22-6-5-17-33-28(22)21-34-18-15-32(16-19-34)27-20-25(30(36)37)11-14-29(27)35(31(32)38)26-12-9-24(10-13-26)23-7-3-2-4-8-23/h2-14,17,20H,15-16,18-19,21H2,1H3,(H,36,37).
What are the key properties of 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid?
1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(3-methyl-2-pyridinyl)methyl]-2-oxo-1-(4-phenylphenyl)spiro[indole-3,4'-piperidine]-5-carboxylic acid is sourced from PubChem (CID 57388001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).