About 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride
2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride (PubChem CID 130422511) has the molecular formula C28H29ClFN3O3
and a molecular weight of 510.01 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride.
Molecular Properties
| Compound Name | 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride |
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| PubChem CID | 130422511 |
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| Molecular Formula | C28H29ClFN3O3 |
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| Molecular Weight | 510.01 g/mol |
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| Exact Mass | 509.19 |
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| IUPAC Name | 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride |
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| SMILES | Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl |
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| InChI | InChI=1S/C28H28FN3O3.ClH/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24;/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);1H |
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| InChIKey | YSNHPCZKUUMKEK-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 510.01 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride (CID 130422511) is 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride is Cc1c(C2CCC(N(C)C(=O)c3ccc4ccccc4n3)CC2)c2cc(F)ccc2n1CC(=O)O.Cl.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride?
The InChIKey is YSNHPCZKUUMKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3.ClH/c1-17-27(22-15-20(29)10-14-25(22)32(17)16-26(33)34)19-7-11-21(12-8-19)31(2)28(35)24-13-9-18-5-3-4-6-23(18)30-24;/h3-6,9-10,13-15,19,21H,7-8,11-12,16H2,1-2H3,(H,33,34);1H.
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride?
2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride has a molecular weight of 510.01 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-[methyl(quinoline-2-carbonyl)amino]cyclohexyl]indol-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 130422511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).