About 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (PubChem CID 59049442) has the molecular formula C24H27N7O2
and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.
Molecular Properties
| Compound Name | 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile |
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| PubChem CID | 59049442 |
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| Molecular Formula | C24H27N7O2 |
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| Molecular Weight | 445.53 g/mol |
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| Exact Mass | 445.22 |
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| IUPAC Name | 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile |
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| SMILES | N#CC(C#N)=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O |
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| InChI | InChI=1S/C24H27N7O2/c25-14-18(15-26)23(28-19-7-6-17-8-9-27-21(17)13-19)29-20-5-1-2-12-31(24(20)33)16-22(32)30-10-3-4-11-30/h6-9,13,20,27-29H,1-5,10-12,16H2/t20-/m0/s1 |
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| InChIKey | WOWIPBZSADKTHF-FQEVSTJZSA-N |
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| XLogP | 2.43 |
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| TPSA | 128.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 445.53 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Analyze 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The IUPAC name of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile (CID 59049442) is 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is N#CC(C#N)=C(Nc1ccc2cc[nH]c2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
The InChIKey is WOWIPBZSADKTHF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N7O2/c25-14-18(15-26)23(28-19-7-6-17-8-9-27-21(17)13-19)29-20-5-1-2-12-31(24(20)33)16-22(32)30-10-3-4-11-30/h6-9,13,20,27-29H,1-5,10-12,16H2/t20-/m0/s1.
What are the key properties of 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile?
2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile has a molecular weight of 445.53 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-indol-6-ylamino)-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]methylidene]propanedinitrile is sourced from PubChem (CID 59049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).