About N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide
N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide (PubChem CID 174597507) has the molecular formula C30H39N5O2
and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide.
Molecular Properties
| Compound Name | N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide |
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| PubChem CID | 174597507 |
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| Molecular Formula | C30H39N5O2 |
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| Molecular Weight | 501.68 g/mol |
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| Exact Mass | 501.31 |
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| IUPAC Name | N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide |
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| SMILES | [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1ccnc(-n2cc(C)c3ccccc32)c1 |
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| InChI | InChI=1S/C30H39N5O2/c1-5-23(22-15-16-33-26(17-22)35-18-19(2)24-13-9-10-14-25(24)35)27(31)29(36)28(21-11-7-6-8-12-21)34-30(37)20(3)32-4/h9-10,13-18,20-21,23,28,31-32H,5-8,11-12H2,1-4H3,(H,34,37)/b31-27- |
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| InChIKey | JYRXYORNIRGRGM-QVTSOHHYSA-N |
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| XLogP | 5.09 |
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| TPSA | 99.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.68 |
| LogP ≤ 5 | 5.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide?
The IUPAC name of N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide (CID 174597507) is N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide is [H]/N=C(\C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(CC)c1ccnc(-n2cc(C)c3ccccc32)c1.
What is the InChIKey of N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide?
The InChIKey is JYRXYORNIRGRGM-QVTSOHHYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-5-23(22-15-16-33-26(17-22)35-18-19(2)24-13-9-10-14-25(24)35)27(31)29(36)28(21-11-7-6-8-12-21)34-30(37)20(3)32-4/h9-10,13-18,20-21,23,28,31-32H,5-8,11-12H2,1-4H3,(H,34,37)/b31-27-.
What are the key properties of N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide?
N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide has a molecular weight of 501.68 g/mol, XLogP of 5.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-3-imino-4-[2-(3-methylindol-1-yl)-4-pyridinyl]-2-oxohexyl]-2-(methylamino)propanamide is sourced from PubChem (CID 174597507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).