About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 57395955) has the molecular formula C27H23ClN6O6S2
and a molecular weight of 627.10 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
Molecular Properties
| Compound Name | 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| PubChem CID | 57395955 |
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| Molecular Formula | C27H23ClN6O6S2 |
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| Molecular Weight | 627.10 g/mol |
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| Exact Mass | 626.08 |
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| IUPAC Name | 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide |
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| SMILES | CS(=O)(=O)Nc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1 |
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| InChI | InChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-5-7-19(8-6-18)42(39,40)33-27(36)25-24(20-3-2-11-31-26(20)35)21-14-17(28)4-9-22(21)34(25)15-16-10-12-30-23(29)13-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36) |
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| InChIKey | BLWRXBJLGDZTHH-UHFFFAOYSA-N |
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| XLogP | 3.17 |
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| TPSA | 186.11 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 627.10 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 57395955) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.
What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CS(=O)(=O)Nc1ccc(S(=O)(=O)NC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)cc1.
What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
The InChIKey is BLWRXBJLGDZTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-5-7-19(8-6-18)42(39,40)33-27(36)25-24(20-3-2-11-31-26(20)35)21-14-17(28)4-9-22(21)34(25)15-16-10-12-30-23(29)13-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36).
What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?
1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 627.10 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[4-(methanesulfonamido)phenyl]sulfonyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 57395955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).