About 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71075143) has the molecular formula C32H28ClN3O3
and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid |
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| PubChem CID | 71075143 |
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| Molecular Formula | C32H28ClN3O3 |
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| Molecular Weight | 538.05 g/mol |
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| Exact Mass | 537.18 |
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| IUPAC Name | 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-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)c3cc(Cl)ccn3)cc12 |
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| InChI | InChI=1S/C32H28ClN3O3/c1-19-21(3)36(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(38)39)30-13-12-24(16-28(19)30)31(37)35-20(2)29-17-25(33)14-15-34-29/h4-17,20H,18H2,1-3H3,(H,35,37)(H,38,39)/t20-/m0/s1 |
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| InChIKey | OFOAIQXVFTYDCK-FQEVSTJZSA-N |
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| XLogP | 7.21 |
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| TPSA | 84.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.05 |
| LogP ≤ 5 | 7.21 |
| 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-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71075143) is 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cc(Cl)ccn3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is OFOAIQXVFTYDCK-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H28ClN3O3/c1-19-21(3)36(18-22-8-10-23(11-9-22)26-6-4-5-7-27(26)32(38)39)30-13-12-24(16-28(19)30)31(37)35-20(2)29-17-25(33)14-15-34-29/h4-17,20H,18H2,1-3H3,(H,35,37)(H,38,39)/t20-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 538.05 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(4-chloro-2-pyridinyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71075143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).