About 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 25227109) has the molecular formula C25H21ClN4O6S
and a molecular weight of 540.99 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| PubChem CID | 25227109 |
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| Molecular Formula | C25H21ClN4O6S |
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| Molecular Weight | 540.99 g/mol |
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| Exact Mass | 540.09 |
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| IUPAC Name | 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| SMILES | Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1Cl |
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| InChI | InChI=1S/C25H21ClN4O6S/c1-14-4-9-21-19(11-14)22(18-3-2-10-27-24(18)31)23(25(32)28-37(35,36)17-6-7-17)29(21)13-15-12-16(30(33)34)5-8-20(15)26/h2-5,8-12,17H,6-7,13H2,1H3,(H,27,31)(H,28,32) |
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| InChIKey | IQYPJPDDIDWRSX-UHFFFAOYSA-N |
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| XLogP | 4.14 |
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| TPSA | 144.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.99 |
| LogP ≤ 5 | 4.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 25227109) is 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)NS(=O)(=O)C1CC1)n2Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is IQYPJPDDIDWRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O6S/c1-14-4-9-21-19(11-14)22(18-3-2-10-27-24(18)31)23(25(32)28-37(35,36)17-6-7-17)29(21)13-15-12-16(30(33)34)5-8-20(15)26/h2-5,8-12,17H,6-7,13H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 540.99 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-N-cyclopropylsulfonyl-5-methyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 25227109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).