About (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane
(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane (PubChem CID 143337355) has the molecular formula C31H32N4O3
and a molecular weight of 508.62 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane.
Molecular Properties
| Compound Name | (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane |
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| PubChem CID | 143337355 |
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| Molecular Formula | C31H32N4O3 |
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| Molecular Weight | 508.62 g/mol |
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| Exact Mass | 508.25 |
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| IUPAC Name | (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane |
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| SMILES | CCC.[H]/N=C(C(=O)N=O)/C(=C/C=C/c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)Nc1ccccc1 |
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| InChI | InChI=1S/C28H24N4O3.C3H8/c29-26(28(34)31-35)24(27(33)30-23-11-5-2-6-12-23)13-7-10-20-14-15-25-22(18-20)16-17-32(25)19-21-8-3-1-4-9-21;1-3-2/h1-15,18,29H,16-17,19H2,(H,30,33);3H2,1-2H3/b10-7+,24-13-,29-26-; |
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| InChIKey | KPWJTGZZPLOCKB-DPDDOAMWSA-N |
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| XLogP | 6.56 |
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| TPSA | 102.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.62 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The IUPAC name of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane (CID 143337355) is (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane.
What is the SMILES notation for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The canonical SMILES for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane is CCC.[H]/N=C(C(=O)N=O)/C(=C/C=C/c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The InChIKey is KPWJTGZZPLOCKB-DPDDOAMWSA-N. The full InChI is InChI=1S/C28H24N4O3.C3H8/c29-26(28(34)31-35)24(27(33)30-23-11-5-2-6-12-23)13-7-10-20-14-15-25-22(18-20)16-17-32(25)19-21-8-3-1-4-9-21;1-3-2/h1-15,18,29H,16-17,19H2,(H,30,33);3H2,1-2H3/b10-7+,24-13-,29-26-;.
What are the key properties of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane has a molecular weight of 508.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane is sourced from PubChem (CID 143337355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).