About (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 142841861) has the molecular formula C29H29Cl2N3O
and a molecular weight of 506.48 g/mol. Its IUPAC name is (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
Molecular Properties
| Compound Name | (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 142841861 |
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| Molecular Formula | C29H29Cl2N3O |
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| Molecular Weight | 506.48 g/mol |
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| Exact Mass | 505.17 |
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| IUPAC Name | (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| SMILES | Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)C1=CC=NC(Cl)=CC1 |
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| InChI | InChI=1S/C29H29Cl2N3O/c1-21-4-10-26-25(19-21)29(20-34(26)28(35)23-7-11-27(31)32-15-12-23)13-17-33(18-14-29)16-2-3-22-5-8-24(30)9-6-22/h2-6,8-12,15,19H,7,13-14,16-18,20H2,1H3/b3-2+ |
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| InChIKey | YCZICSGKDLDAPB-NSCUHMNNSA-N |
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| XLogP | 6.52 |
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| TPSA | 35.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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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 | 506.48 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Analyze (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 142841861) is (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3)CC1)CN2C(=O)C1=CC=NC(Cl)=CC1.
What is the InChIKey of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is YCZICSGKDLDAPB-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H29Cl2N3O/c1-21-4-10-26-25(19-21)29(20-34(26)28(35)23-7-11-27(31)32-15-12-23)13-17-33(18-14-29)16-2-3-22-5-8-24(30)9-6-22/h2-6,8-12,15,19H,7,13-14,16-18,20H2,1H3/b3-2+.
What are the key properties of (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 506.48 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4H-azepin-5-yl)-[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 142841861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).