About (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one
(2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one (PubChem CID 139422610) has the molecular formula C30H24N4O3+2
and a molecular weight of 488.55 g/mol. Its IUPAC name is (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one.
Molecular Properties
| Compound Name | (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one |
|---|
| PubChem CID | 139422610 |
|---|
| Molecular Formula | C30H24N4O3+2 |
|---|
| Molecular Weight | 488.55 g/mol |
|---|
| Exact Mass | 488.18 |
|---|
| IUPAC Name | (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one |
|---|
| SMILES | C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)Cc3ccccc32)cc1 |
|---|
| InChI | InChI=1S/C30H24N4O3/c1-31-15-11-20(12-16-31)29(36)33-24-9-5-3-7-22(24)19-26(33)27-28(35)23-8-4-6-10-25(23)34(27)30(37)21-13-17-32(2)18-14-21/h3-18H,19H2,1-2H3/q+2/b27-26+ |
|---|
| InChIKey | XDVIGDJWBIQSLN-CYYJNZCTSA-N |
|---|
| XLogP | 3.29 |
|---|
| TPSA | 65.45 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 488.55 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The IUPAC name of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one (CID 139422610) is (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one.
What is the SMILES notation for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The canonical SMILES for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one is C[n+]1ccc(C(=O)N2/C(=C3\C(=O)c4ccccc4N3C(=O)c3cc[n+](C)cc3)Cc3ccccc32)cc1.
What is the InChIKey of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
The InChIKey is XDVIGDJWBIQSLN-CYYJNZCTSA-N. The full InChI is InChI=1S/C30H24N4O3/c1-31-15-11-20(12-16-31)29(36)33-24-9-5-3-7-22(24)19-26(33)27-28(35)23-8-4-6-10-25(23)34(27)30(37)21-13-17-32(2)18-14-21/h3-18H,19H2,1-2H3/q+2/b27-26+.
What are the key properties of (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one?
(2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one has a molecular weight of 488.55 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(1-methylpyridin-1-ium-4-carbonyl)-2-[1-(1-methylpyridin-1-ium-4-carbonyl)-3H-indol-2-ylidene]indol-3-one is sourced from PubChem (CID 139422610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).