About 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 168736222) has the molecular formula C30H25N3O2
and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
Molecular Properties
| Compound Name | 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| PubChem CID | 168736222 |
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| Molecular Formula | C30H25N3O2 |
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| Molecular Weight | 459.55 g/mol |
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| Exact Mass | 459.19 |
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| IUPAC Name | 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione |
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| SMILES | CC(C)Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2c1cc(-c1ccccc1)n2C |
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| InChI | InChI=1S/C30H25N3O2/c1-18(2)17-33-26-16-25(19-9-5-4-6-10-19)32(3)30(26)31-27(33)15-24-28(34)22-13-20-11-7-8-12-21(20)14-23(22)29(24)35/h4-16,18H,17H2,1-3H3 |
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| InChIKey | OGPGWPVLRRFEAF-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 56.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.55 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 168736222) is 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC(C)Cn1c(C=C2C(=O)c3cc4ccccc4cc3C2=O)nc2c1cc(-c1ccccc1)n2C.
What is the InChIKey of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is OGPGWPVLRRFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-18(2)17-33-26-16-25(19-9-5-4-6-10-19)32(3)30(26)31-27(33)15-24-28(34)22-13-20-11-7-8-12-21(20)14-23(22)29(24)35/h4-16,18H,17H2,1-3H3.
What are the key properties of 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 459.55 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-1-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]imidazol-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 168736222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).