About [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
[2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (PubChem CID 146186276) has the molecular formula C73H54N8O5
and a molecular weight of 1123.29 g/mol. Its IUPAC name is [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.
Molecular Properties
| Compound Name | [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate |
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| PubChem CID | 146186276 |
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| Molecular Formula | C73H54N8O5 |
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| Molecular Weight | 1123.29 g/mol |
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| Exact Mass | 1122.42 |
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| IUPAC Name | [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate |
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| SMILES | CC(c1[nH]c2ccccc2c1C(=O)On1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(C(=O)c6c[nH]c7ccccc67)c(C=O)c5c4)cc23)c(CO)c2ccccc21)c1c[nH]c2ccc(-c3ccc4[nH]c(Cc5c[nH]c6ccccc56)cc4c3)cc12 |
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| InChI | InChI=1S/C73H54N8O5/c1-39(55-34-75-63-24-20-42(30-52(55)63)41-19-23-60-45(27-41)28-47(78-60)29-46-33-74-61-15-7-3-11-48(46)61)69-68(51-14-5-9-17-65(51)79-69)73(85)86-81-67-18-10-6-13-50(67)59(38-83)71(81)40(2)56-35-76-64-25-21-43(31-53(56)64)44-22-26-66-54(32-44)58(37-82)70(80-66)72(84)57-36-77-62-16-8-4-12-49(57)62/h3-28,30-37,39-40,74-80,83H,29,38H2,1-2H3 |
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| InChIKey | HPCGAKMWGGEBKF-UHFFFAOYSA-N |
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| XLogP | 16.04 |
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| TPSA | 196.13 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 86 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1123.29 |
| LogP ≤ 5 | 16.04 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Analyze [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The IUPAC name of [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate (CID 146186276) is [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate.
What is the SMILES notation for [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The canonical SMILES for [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is CC(c1[nH]c2ccccc2c1C(=O)On1c(C(C)c2c[nH]c3ccc(-c4ccc5[nH]c(C(=O)c6c[nH]c7ccccc67)c(C=O)c5c4)cc23)c(CO)c2ccccc21)c1c[nH]c2ccc(-c3ccc4[nH]c(Cc5c[nH]c6ccccc56)cc4c3)cc12.
What is the InChIKey of [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
The InChIKey is HPCGAKMWGGEBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N8O5/c1-39(55-34-75-63-24-20-42(30-52(55)63)41-19-23-60-45(27-41)28-47(78-60)29-46-33-74-61-15-7-3-11-48(46)61)69-68(51-14-5-9-17-65(51)79-69)73(85)86-81-67-18-10-6-13-50(67)59(38-83)71(81)40(2)56-35-76-64-25-21-43(31-53(56)64)44-22-26-66-54(32-44)58(37-82)70(80-66)72(84)57-36-77-62-16-8-4-12-49(57)62/h3-28,30-37,39-40,74-80,83H,29,38H2,1-2H3.
What are the key properties of [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate?
[2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate has a molecular weight of 1123.29 g/mol, XLogP of 16.04, 14 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate is sourced from PubChem (CID 146186276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).