About 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile (PubChem CID 88587404) has the molecular formula C28H24Cl2N4O
and a molecular weight of 503.43 g/mol. Its IUPAC name is 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile.
Molecular Properties
| Compound Name | 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile |
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| PubChem CID | 88587404 |
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| Molecular Formula | C28H24Cl2N4O |
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| Molecular Weight | 503.43 g/mol |
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| Exact Mass | 502.13 |
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| IUPAC Name | 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile |
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| SMILES | N#Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1 |
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| InChI | InChI=1S/C28H24Cl2N4O/c29-23-6-3-20(4-7-23)2-1-13-33-14-10-28(11-15-33)19-34(25-8-5-21(18-31)16-24(25)28)27(35)22-9-12-32-26(30)17-22/h1-9,12,16-17H,10-11,13-15,19H2/b2-1+ |
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| InChIKey | UIYUMGNEWIKTKN-OWOJBTEDSA-N |
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| XLogP | 5.97 |
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| TPSA | 60.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.43 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile?
The IUPAC name of 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile (CID 88587404) is 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile.
What is the SMILES notation for 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile?
The canonical SMILES for 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile is N#Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile?
The InChIKey is UIYUMGNEWIKTKN-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H24Cl2N4O/c29-23-6-3-20(4-7-23)2-1-13-33-14-10-28(11-15-33)19-34(25-8-5-21(18-31)16-24(25)28)27(35)22-9-12-32-26(30)17-22/h1-9,12,16-17H,10-11,13-15,19H2/b2-1+.
What are the key properties of 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile?
1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile has a molecular weight of 503.43 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-1-(2-chloropyridine-4-carbonyl)spiro[2H-indole-3,4'-piperidine]-5-carbonitrile is sourced from PubChem (CID 88587404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).