About N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide (PubChem CID 10187380) has the molecular formula C31H39N5O4
and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide.
Molecular Properties
| Compound Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide |
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| PubChem CID | 10187380 |
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| Molecular Formula | C31H39N5O4 |
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| Molecular Weight | 545.68 g/mol |
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| Exact Mass | 545.30 |
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| IUPAC Name | N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide |
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| SMILES | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2[nH]1 |
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| InChI | InChI=1S/C31H39N5O4/c37-28(32-15-8-16-36-17-19-40-20-18-36)26(21-23-9-2-1-3-10-23)34-30(39)31(13-6-7-14-31)35-29(38)27-22-24-11-4-5-12-25(24)33-27/h1-5,9-12,22,26,33H,6-8,13-21H2,(H,32,37)(H,34,39)(H,35,38)/t26-/m1/s1 |
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| InChIKey | SUZUBLHOGWJBEC-AREMUKBSSA-N |
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| XLogP | 2.78 |
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| TPSA | 115.56 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.68 |
| LogP ≤ 5 | 2.78 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide (CID 10187380) is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide?
The InChIKey is SUZUBLHOGWJBEC-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39N5O4/c37-28(32-15-8-16-36-17-19-40-20-18-36)26(21-23-9-2-1-3-10-23)34-30(39)31(13-6-7-14-31)35-29(38)27-22-24-11-4-5-12-25(24)33-27/h1-5,9-12,22,26,33H,6-8,13-21H2,(H,32,37)(H,34,39)(H,35,38)/t26-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide?
N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 10187380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).