About 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde
2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde (PubChem CID 170136350) has the molecular formula C34H31FN4O2
and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde.
Molecular Properties
| Compound Name | 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde |
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| PubChem CID | 170136350 |
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| Molecular Formula | C34H31FN4O2 |
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| Molecular Weight | 546.65 g/mol |
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| Exact Mass | 546.24 |
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| IUPAC Name | 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde |
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| SMILES | CNC(c1cc(O)ccc1C=O)c1c(CNCc2ccc3ccn(Cc4ccccc4)c3c2)[nH]c2cc(F)ccc12 |
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| InChI | InChI=1S/C34H31FN4O2/c1-36-34(29-17-27(41)11-9-25(29)21-40)33-28-12-10-26(35)16-30(28)38-31(33)19-37-18-23-7-8-24-13-14-39(32(24)15-23)20-22-5-3-2-4-6-22/h2-17,21,34,36-38,41H,18-20H2,1H3 |
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| InChIKey | VTRNGKRCDQOORC-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 82.08 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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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 | 546.65 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde?
The IUPAC name of 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde (CID 170136350) is 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde.
What is the SMILES notation for 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde?
The canonical SMILES for 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde is CNC(c1cc(O)ccc1C=O)c1c(CNCc2ccc3ccn(Cc4ccccc4)c3c2)[nH]c2cc(F)ccc12.
What is the InChIKey of 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde?
The InChIKey is VTRNGKRCDQOORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O2/c1-36-34(29-17-27(41)11-9-25(29)21-40)33-28-12-10-26(35)16-30(28)38-31(33)19-37-18-23-7-8-24-13-14-39(32(24)15-23)20-22-5-3-2-4-6-22/h2-17,21,34,36-38,41H,18-20H2,1H3.
What are the key properties of 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde?
2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde has a molecular weight of 546.65 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1-benzylindol-6-yl)methylamino]methyl]-6-fluoro-1H-indol-3-yl]-(methylamino)methyl]-4-hydroxybenzaldehyde is sourced from PubChem (CID 170136350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).