About [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone
[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone (PubChem CID 70319943) has the molecular formula C31H31ClFN3O
and a molecular weight of 516.06 g/mol. Its IUPAC name is [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone |
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| PubChem CID | 70319943 |
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| Molecular Formula | C31H31ClFN3O |
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| Molecular Weight | 516.06 g/mol |
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| Exact Mass | 515.21 |
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| IUPAC Name | [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone |
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| SMILES | C=C(C)c1cc(F)ccc1C1(C)CCN(C(=O)c2cn(CCc3ccncc3)c3cc(Cl)ccc23)CC1 |
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| InChI | InChI=1S/C31H31ClFN3O/c1-21(2)26-19-24(33)5-7-28(26)31(3)11-16-35(17-12-31)30(37)27-20-36(15-10-22-8-13-34-14-9-22)29-18-23(32)4-6-25(27)29/h4-9,13-14,18-20H,1,10-12,15-17H2,2-3H3 |
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| InChIKey | PVMNTZNENYQOBX-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 38.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.06 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The IUPAC name of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone (CID 70319943) is [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone is C=C(C)c1cc(F)ccc1C1(C)CCN(C(=O)c2cn(CCc3ccncc3)c3cc(Cl)ccc23)CC1.
What is the InChIKey of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
The InChIKey is PVMNTZNENYQOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O/c1-21(2)26-19-24(33)5-7-28(26)31(3)11-16-35(17-12-31)30(37)27-20-36(15-10-22-8-13-34-14-9-22)29-18-23(32)4-6-25(27)29/h4-9,13-14,18-20H,1,10-12,15-17H2,2-3H3.
What are the key properties of [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone?
[6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone has a molecular weight of 516.06 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(2-pyridin-4-ylethyl)indol-3-yl]-[4-(4-fluoro-2-prop-1-en-2-ylphenyl)-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 70319943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).