1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
C89H68F3N13O12 — CID 159500266
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
SMILESCc1cc(-n2ccc3cc(C(=O)O)ccc32)ccn1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)n1.Cc1ccnc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1nccc(-n2ccc3cc(C(=O)O)ccc32)n1.O=C(O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C15H9F3N2O2.4C15H12N2O2.C14H11N3O2/c16-15(17,18)13-4-2-11(8-19-13)20-6-5-9-7-10(14(21)22)1-3-12(9)20;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-10-8-13(4-6-16-10)17-7-5-11-9-12(15(18)19)2-3-14(11)17;1-10-4-6-16-14(8-10)17-7-5-11-9-12(15(18)19)2-3-13(11)17;1-10-3-2-4-14(16-10)17-8-7-11-9-12(15(18)19)5-6-13(11)17;1-9-15-6-4-13(16-9)17-7-5-10-8-11(14(18)19)2-3-12(10)17/h1-8H,(H,21,22);4*2-9H,1H3,(H,18,19);2-8H,1H3,(H,18,19)
InChIKeyLZHJBYMFNBFTRQ-UHFFFAOYSA-N
MW1568.60 g/mol
LogP18.30
Rot. Bonds12
About 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid (PubChem CID 159500266) has the molecular formula C89H68F3N13O12 and a molecular weight of 1568.60 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid |
|---|---|
| PubChem CID | 159500266 |
| Molecular Formula | C89H68F3N13O12 |
| Molecular Weight | 1568.60 g/mol |
| Exact Mass | 1567.51 |
| IUPAC Name | 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid |
| SMILES | Cc1cc(-n2ccc3cc(C(=O)O)ccc32)ccn1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)n1.Cc1ccnc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1nccc(-n2ccc3cc(C(=O)O)ccc32)n1.O=C(O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1 |
| InChI | InChI=1S/C15H9F3N2O2.4C15H12N2O2.C14H11N3O2/c16-15(17,18)13-4-2-11(8-19-13)20-6-5-9-7-10(14(21)22)1-3-12(9)20;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-10-8-13(4-6-16-10)17-7-5-11-9-12(15(18)19)2-3-14(11)17;1-10-4-6-16-14(8-10)17-7-5-11-9-12(15(18)19)2-3-13(11)17;1-10-3-2-4-14(16-10)17-8-7-11-9-12(15(18)19)5-6-13(11)17;1-9-15-6-4-13(16-9)17-7-5-10-8-11(14(18)19)2-3-12(10)17/h1-8H,(H,21,22);4*2-9H,1H3,(H,18,19);2-8H,1H3,(H,18,19) |
| InChIKey | LZHJBYMFNBFTRQ-UHFFFAOYSA-N |
| XLogP | 18.30 |
| TPSA | 343.61 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1568.60 |
| LogP ≤ 5 | 18.30 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid?
The IUPAC name of 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid (CID 159500266) is 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid is Cc1cc(-n2ccc3cc(C(=O)O)ccc32)ccn1.Cc1ccc(-n2ccc3cc(C(=O)O)ccc32)nc1.Cc1cccc(-n2ccc3cc(C(=O)O)ccc32)n1.Cc1ccnc(-n2ccc3cc(C(=O)O)ccc32)c1.Cc1nccc(-n2ccc3cc(C(=O)O)ccc32)n1.O=C(O)c1ccc2c(ccn2-c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid?
The InChIKey is LZHJBYMFNBFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N2O2.4C15H12N2O2.C14H11N3O2/c16-15(17,18)13-4-2-11(8-19-13)20-6-5-9-7-10(14(21)22)1-3-12(9)20;1-10-2-5-14(16-9-10)17-7-6-11-8-12(15(18)19)3-4-13(11)17;1-10-8-13(4-6-16-10)17-7-5-11-9-12(15(18)19)2-3-14(11)17;1-10-4-6-16-14(8-10)17-7-5-11-9-12(15(18)19)2-3-13(11)17;1-10-3-2-4-14(16-10)17-8-7-11-9-12(15(18)19)5-6-13(11)17;1-9-15-6-4-13(16-9)17-7-5-10-8-11(14(18)19)2-3-12(10)17/h1-8H,(H,21,22);4*2-9H,1H3,(H,18,19);2-8H,1H3,(H,18,19).
What are the key properties of 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid?
1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid has a molecular weight of 1568.60 g/mol, XLogP of 18.30, 12 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid is sourced from PubChem (CID 159500266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159500266 — identifiers, structure, computed properties (public domain)
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