About N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide (PubChem CID 54695104) has the molecular formula C33H26BrCl2N3O4S
and a molecular weight of 711.47 g/mol. Its IUPAC name is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide |
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| PubChem CID | 54695104 |
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| Molecular Formula | C33H26BrCl2N3O4S |
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| Molecular Weight | 711.47 g/mol |
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| Exact Mass | 709.02 |
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| IUPAC Name | N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide |
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| SMILES | Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c2ccccc21 |
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| InChI | InChI=1S/C33H26BrCl2N3O4S/c1-39-27-12-5-3-10-24(27)32(40)30(33(39)41)29(19-7-6-8-20(34)17-19)31-23(22-9-2-4-11-26(22)38-31)15-16-37-44(42,43)28-18-21(35)13-14-25(28)36/h2-14,17-18,29,37-38,40H,15-16H2,1H3 |
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| InChIKey | VMNGHZFPMZONFG-UHFFFAOYSA-N |
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| XLogP | 7.50 |
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| TPSA | 104.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 711.47 |
| LogP ≤ 5 | 7.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?
The IUPAC name of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide (CID 54695104) is N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?
The canonical SMILES for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide is Cn1c(=O)c(C(c2cccc(Br)c2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2cc(Cl)ccc2Cl)c(O)c2ccccc21.
What is the InChIKey of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?
The InChIKey is VMNGHZFPMZONFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26BrCl2N3O4S/c1-39-27-12-5-3-10-24(27)32(40)30(33(39)41)29(19-7-6-8-20(34)17-19)31-23(22-9-2-4-11-26(22)38-31)15-16-37-44(42,43)28-18-21(35)13-14-25(28)36/h2-14,17-18,29,37-38,40H,15-16H2,1H3.
What are the key properties of N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide?
N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide has a molecular weight of 711.47 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-bromophenyl)-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)methyl]-1H-indol-3-yl]ethyl]-2,5-dichlorobenzenesulfonamide is sourced from PubChem (CID 54695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).