About 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide
5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide (PubChem CID 67258173) has the molecular formula C25H25ClN3OP
and a molecular weight of 449.92 g/mol. Its IUPAC name is 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide |
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| PubChem CID | 67258173 |
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| Molecular Formula | C25H25ClN3OP |
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| Molecular Weight | 449.92 g/mol |
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| Exact Mass | 449.14 |
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| IUPAC Name | 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide |
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| SMILES | Cc1cccc(C2(C)C(C=CC#N)CCC[P@@]2c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1 |
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| InChI | InChI=1S/C25H25ClN3OP/c1-16-6-3-7-18(14-16)25(2)17(8-4-12-27)9-5-13-31(25)23-20-15-19(26)10-11-21(20)29-22(23)24(28)30/h3-4,6-8,10-11,14-15,17,29H,5,9,13H2,1-2H3,(H2,28,30)/t17?,25?,31-/m0/s1 |
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| InChIKey | BVBXWELLJDPXMG-HCQCMHSZSA-N |
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| XLogP | 5.74 |
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| TPSA | 82.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.92 |
| LogP ≤ 5 | 5.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide (CID 67258173) is 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide is Cc1cccc(C2(C)C(C=CC#N)CCC[P@@]2c2c(C(N)=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?
The InChIKey is BVBXWELLJDPXMG-HCQCMHSZSA-N. The full InChI is InChI=1S/C25H25ClN3OP/c1-16-6-3-7-18(14-16)25(2)17(8-4-12-27)9-5-13-31(25)23-20-15-19(26)10-11-21(20)29-22(23)24(28)30/h3-4,6-8,10-11,14-15,17,29H,5,9,13H2,1-2H3,(H2,28,30)/t17?,25?,31-/m0/s1.
What are the key properties of 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide?
5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(1R)-3-(2-cyanoethenyl)-2-methyl-2-(3-methylphenyl)phosphinan-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67258173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).