About 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide (PubChem CID 91045254) has the molecular formula C23H22N6O3
and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide.
Molecular Properties
| Compound Name | 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide |
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| PubChem CID | 91045254 |
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| Molecular Formula | C23H22N6O3 |
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| Molecular Weight | 430.47 g/mol |
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| Exact Mass | 430.18 |
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| IUPAC Name | 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide |
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| SMILES | Cc1c(CC(C(N)=O)c2ccncc2)c[nH]c1C=C1C(=O)Nc2ccc(NC(N)=O)cc21 |
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| InChI | InChI=1S/C23H22N6O3/c1-12-14(8-16(21(24)30)13-4-6-26-7-5-13)11-27-20(12)10-18-17-9-15(28-23(25)32)2-3-19(17)29-22(18)31/h2-7,9-11,16,27H,8H2,1H3,(H2,24,30)(H,29,31)(H3,25,28,32) |
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| InChIKey | VEDNWXHUOWMHAB-UHFFFAOYSA-N |
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| XLogP | 2.51 |
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| TPSA | 155.99 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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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 | 430.47 |
| LogP ≤ 5 | 2.51 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The IUPAC name of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide (CID 91045254) is 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide.
What is the SMILES notation for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The canonical SMILES for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide is Cc1c(CC(C(N)=O)c2ccncc2)c[nH]c1C=C1C(=O)Nc2ccc(NC(N)=O)cc21.
What is the InChIKey of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
The InChIKey is VEDNWXHUOWMHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-12-14(8-16(21(24)30)13-4-6-26-7-5-13)11-27-20(12)10-18-17-9-15(28-23(25)32)2-3-19(17)29-22(18)31/h2-7,9-11,16,27H,8H2,1H3,(H2,24,30)(H,29,31)(H3,25,28,32).
What are the key properties of 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide?
3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide has a molecular weight of 430.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-(carbamoylamino)-2-oxo-1H-indol-3-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]-2-pyridin-4-ylpropanamide is sourced from PubChem (CID 91045254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).