About 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53481926) has the molecular formula C37H38N2O3
and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid |
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| PubChem CID | 53481926 |
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| Molecular Formula | C37H38N2O3 |
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| Molecular Weight | 558.72 g/mol |
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| Exact Mass | 558.29 |
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| IUPAC Name | 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid |
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| SMILES | CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1 |
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| InChI | InChI=1S/C37H38N2O3/c1-6-34(29-11-9-10-28(20-29)23(2)3)38-36(40)30-18-19-35-33(21-30)24(4)25(5)39(35)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)37(41)42/h7-21,23,34H,6,22H2,1-5H3,(H,38,40)(H,41,42)/t34-/m0/s1 |
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| InChIKey | QEJLMMNKULRCIG-UMSFTDKQSA-N |
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| XLogP | 8.68 |
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| TPSA | 71.33 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 558.72 |
| LogP ≤ 5 | 8.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid (CID 53481926) is 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is CC[C@H](NC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(C(C)C)c1.
What is the InChIKey of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is QEJLMMNKULRCIG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H38N2O3/c1-6-34(29-11-9-10-28(20-29)23(2)3)38-36(40)30-18-19-35-33(21-30)24(4)25(5)39(35)22-26-14-16-27(17-15-26)31-12-7-8-13-32(31)37(41)42/h7-21,23,34H,6,22H2,1-5H3,(H,38,40)(H,41,42)/t34-/m0/s1.
What are the key properties of 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 558.72 g/mol, XLogP of 8.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)propyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53481926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).