About 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid
4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid (PubChem CID 10009462) has the molecular formula C34H26N4O6S2
and a molecular weight of 650.74 g/mol. Its IUPAC name is 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid.
Molecular Properties
| Compound Name | 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid |
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| PubChem CID | 10009462 |
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| Molecular Formula | C34H26N4O6S2 |
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| Molecular Weight | 650.74 g/mol |
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| Exact Mass | 650.13 |
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| IUPAC Name | 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid |
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| SMILES | Cn1c(SSc2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21 |
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| InChI | InChI=1S/C34H26N4O6S2/c1-37-25-9-5-3-7-23(25)27(29(39)35-21-15-11-19(12-16-21)33(41)42)31(37)45-46-32-28(24-8-4-6-10-26(24)38(32)2)30(40)36-22-17-13-20(14-18-22)34(43)44/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44) |
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| InChIKey | MYCLDFWRYQGXQK-UHFFFAOYSA-N |
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| XLogP | 7.37 |
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| TPSA | 142.66 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 650.74 |
| LogP ≤ 5 | 7.37 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'disulphide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid (CID 10009462) is 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid is Cn1c(SSc2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21.
What is the InChIKey of 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
The InChIKey is MYCLDFWRYQGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4O6S2/c1-37-25-9-5-3-7-23(25)27(29(39)35-21-15-11-19(12-16-21)33(41)42)31(37)45-46-32-28(24-8-4-6-10-26(24)38(32)2)30(40)36-22-17-13-20(14-18-22)34(43)44/h3-18H,1-2H3,(H,35,39)(H,36,40)(H,41,42)(H,43,44).
What are the key properties of 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid?
4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid has a molecular weight of 650.74 g/mol, XLogP of 7.37, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-[(4-carboxyphenyl)carbamoyl]-1-methylindol-2-yl]disulfanyl]-1-methylindole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 10009462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).