About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole (PubChem CID 11261262) has the molecular formula C30H28F2N6O2
and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole.
Molecular Properties
| Compound Name | 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole |
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| PubChem CID | 11261262 |
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| Molecular Formula | C30H28F2N6O2 |
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| Molecular Weight | 542.59 g/mol |
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| Exact Mass | 542.22 |
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| IUPAC Name | 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole |
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| SMILES | O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1 |
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| InChI | InChI=1S/C30H28F2N6O2/c31-23-10-9-22(19-24(23)32)11-13-35-15-17-36(18-16-35)30-29-28(33-20-34-30)27-25(7-4-8-26(27)38(39)40)37(29)14-12-21-5-2-1-3-6-21/h1-10,19-20H,11-18H2 |
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| InChIKey | VIMSJHBPSQABPQ-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 80.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.59 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole (CID 11261262) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole is O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole?
The InChIKey is VIMSJHBPSQABPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O2/c31-23-10-9-22(19-24(23)32)11-13-35-15-17-36(18-16-35)30-29-28(33-20-34-30)27-25(7-4-8-26(27)38(39)40)37(29)14-12-21-5-2-1-3-6-21/h1-10,19-20H,11-18H2.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole has a molecular weight of 542.59 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-9-nitro-5-(2-phenylethyl)pyrimido[5,4-b]indole is sourced from PubChem (CID 11261262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).