About 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol
3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol (PubChem CID 135985476) has the molecular formula C31H24FN3O3S
and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol.
Molecular Properties
| Compound Name | 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol |
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| PubChem CID | 135985476 |
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| Molecular Formula | C31H24FN3O3S |
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| Molecular Weight | 537.62 g/mol |
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| Exact Mass | 537.15 |
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| IUPAC Name | 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol |
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| SMILES | CNCC#Cc1cc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2cc1S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C31H24FN3O3S/c1-33-18-8-11-22-19-27-26(20-28(22)39(37,38)25-16-14-23(32)15-17-25)29(31(36)35-27)30(21-9-4-2-5-10-21)34-24-12-6-3-7-13-24/h2-7,9-10,12-17,19-20,33,35-36H,18H2,1H3/b34-30+ |
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| InChIKey | NWSSCLPCYLCLNH-VBMGMRCRSA-N |
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| XLogP | 5.59 |
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| TPSA | 94.55 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.62 |
| LogP ≤ 5 | 5.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?
The IUPAC name of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol (CID 135985476) is 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol.
What is the SMILES notation for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?
The canonical SMILES for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol is CNCC#Cc1cc2[nH]c(O)c(/C(=N/c3ccccc3)c3ccccc3)c2cc1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?
The InChIKey is NWSSCLPCYLCLNH-VBMGMRCRSA-N. The full InChI is InChI=1S/C31H24FN3O3S/c1-33-18-8-11-22-19-27-26(20-28(22)39(37,38)25-16-14-23(32)15-17-25)29(31(36)35-27)30(21-9-4-2-5-10-21)34-24-12-6-3-7-13-24/h2-7,9-10,12-17,19-20,33,35-36H,18H2,1H3/b34-30+.
What are the key properties of 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol?
3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol has a molecular weight of 537.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-diphenylcarbonimidoyl)-5-(4-fluorophenyl)sulfonyl-6-[3-(methylamino)prop-1-ynyl]-1H-indol-2-ol is sourced from PubChem (CID 135985476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).