About 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine
2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine (PubChem CID 130197386) has the molecular formula C36H37ClN4
and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine.
Molecular Properties
| Compound Name | 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine |
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| PubChem CID | 130197386 |
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| Molecular Formula | C36H37ClN4 |
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| Molecular Weight | 561.17 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine |
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| SMILES | Cc1c(CCN)c2ccc(Cc3c(CCN)c4ccccc4n3Cc3ccccc3)cc2n1Cc1ccccc1Cl |
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| InChI | InChI=1S/C36H37ClN4/c1-25-29(17-19-38)31-16-15-27(21-35(31)40(25)24-28-11-5-7-13-33(28)37)22-36-32(18-20-39)30-12-6-8-14-34(30)41(36)23-26-9-3-2-4-10-26/h2-16,21H,17-20,22-24,38-39H2,1H3 |
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| InChIKey | QXQZXLXMNUVHQW-UHFFFAOYSA-N |
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| XLogP | 7.25 |
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| TPSA | 61.90 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.17 |
| LogP ≤ 5 | 7.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine?
The IUPAC name of 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine (CID 130197386) is 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine.
What is the SMILES notation for 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine?
The canonical SMILES for 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine is Cc1c(CCN)c2ccc(Cc3c(CCN)c4ccccc4n3Cc3ccccc3)cc2n1Cc1ccccc1Cl.
What is the InChIKey of 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine?
The InChIKey is QXQZXLXMNUVHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4/c1-25-29(17-19-38)31-16-15-27(21-35(31)40(25)24-28-11-5-7-13-33(28)37)22-36-32(18-20-39)30-12-6-8-14-34(30)41(36)23-26-9-3-2-4-10-26/h2-16,21H,17-20,22-24,38-39H2,1H3.
What are the key properties of 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine?
2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine has a molecular weight of 561.17 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2-aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine is sourced from PubChem (CID 130197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).