About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71074875) has the molecular formula C37H38N2O4
and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid |
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| PubChem CID | 71074875 |
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| Molecular Formula | C37H38N2O4 |
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| Molecular Weight | 574.72 g/mol |
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| Exact Mass | 574.28 |
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| IUPAC Name | 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12 |
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| InChI | InChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1 |
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| InChIKey | RERJUQORLQTXGB-DEOSSOPVSA-N |
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| XLogP | 8.34 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.72 |
| LogP ≤ 5 | 8.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 71074875) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(OC(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is RERJUQORLQTXGB-DEOSSOPVSA-N. The full InChI is InChI=1S/C37H38N2O4/c1-23-25(3)39(22-26-11-13-28(14-12-26)31-9-7-8-10-32(31)36(41)42)34-20-17-29(21-33(23)34)35(40)38-24(2)27-15-18-30(19-16-27)43-37(4,5)6/h7-21,24H,22H2,1-6H3,(H,38,40)(H,41,42)/t24-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 574.72 g/mol, XLogP of 8.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71074875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).