About (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide
(E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (PubChem CID 137307585) has the molecular formula C27H30FN5O
and a molecular weight of 459.57 g/mol. Its IUPAC name is (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide |
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| PubChem CID | 137307585 |
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| Molecular Formula | C27H30FN5O |
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| Molecular Weight | 459.57 g/mol |
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| Exact Mass | 459.24 |
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| IUPAC Name | (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide |
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| SMILES | C#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1 |
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| InChI | InChI=1S/C27H30FN5O/c1-2-14-27(15-11-22(12-16-27)33-17-13-19-5-3-4-6-24(19)33)31-18-23(26(30)34)25(29)32-21-9-7-20(28)8-10-21/h1,3-10,18,22,31H,11-17H2,(H2,29,32)(H2,30,34)/b23-18+ |
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| InChIKey | ZUBVAFWFDIQNCC-PTGBLXJZSA-N |
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| XLogP | 3.54 |
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| TPSA | 96.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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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 | 459.57 |
| LogP ≤ 5 | 3.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide (CID 137307585) is (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is C#CCC1(N/C=C(C(N)=O)\C(N)=N\c2ccc(F)cc2)CCC(N2CCc3ccccc32)CC1.
What is the InChIKey of (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
The InChIKey is ZUBVAFWFDIQNCC-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-2-14-27(15-11-22(12-16-27)33-17-13-19-5-3-4-6-24(19)33)31-18-23(26(30)34)25(29)32-21-9-7-20(28)8-10-21/h1,3-10,18,22,31H,11-17H2,(H2,29,32)(H2,30,34)/b23-18+.
What are the key properties of (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide?
(E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide has a molecular weight of 459.57 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[4-(2,3-dihydroindol-1-yl)-1-prop-2-ynylcyclohexyl]amino]-2-[N'-(4-fluorophenyl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 137307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).