About 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine
5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine (PubChem CID 162134508) has the molecular formula C42H40N4O2
and a molecular weight of 632.81 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine.
Molecular Properties
| Compound Name | 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine |
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| PubChem CID | 162134508 |
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| Molecular Formula | C42H40N4O2 |
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| Molecular Weight | 632.81 g/mol |
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| Exact Mass | 632.32 |
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| IUPAC Name | 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine |
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| SMILES | Nc1ccc2c(ccn2CCc2ccccc2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCc2ccccc2)c1 |
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| InChI | InChI=1S/C26H24N2O2.C16H16N2/c29-26(30)23-16-22(20-7-8-20)17-27-24(23)15-19-6-9-25-21(14-19)11-13-28(25)12-10-18-4-2-1-3-5-18;17-15-6-7-16-14(12-15)9-11-18(16)10-8-13-4-2-1-3-5-13/h1-6,9,11,13-14,16-17,20H,7-8,10,12,15H2,(H,29,30);1-7,9,11-12H,8,10,17H2 |
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| InChIKey | ZJCBQWXKWNUENT-UHFFFAOYSA-N |
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| XLogP | 8.91 |
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| TPSA | 86.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 632.81 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk_indol_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine?
The IUPAC name of 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine (CID 162134508) is 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine.
What is the SMILES notation for 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine?
The canonical SMILES for 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine is Nc1ccc2c(ccn2CCc2ccccc2)c1.O=C(O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2CCc2ccccc2)c1.
What is the InChIKey of 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine?
The InChIKey is ZJCBQWXKWNUENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2.C16H16N2/c29-26(30)23-16-22(20-7-8-20)17-27-24(23)15-19-6-9-25-21(14-19)11-13-28(25)12-10-18-4-2-1-3-5-18;17-15-6-7-16-14(12-15)9-11-18(16)10-8-13-4-2-1-3-5-13/h1-6,9,11,13-14,16-17,20H,7-8,10,12,15H2,(H,29,30);1-7,9,11-12H,8,10,17H2.
What are the key properties of 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine?
5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine has a molecular weight of 632.81 g/mol, XLogP of 8.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-(2-phenylethyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-(2-phenylethyl)indol-5-amine is sourced from PubChem (CID 162134508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).