3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione

C35H28N2O3 — CID 70797729

About 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione

3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 70797729) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
• PubChem CID: 70797729
• Molecular Formula: C35H28N2O3
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.21
• IUPAC Name: 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
• SMILES: CC1(C)C(C=C2C(=O)C(=O)C(C=C3Nc4ccc5ccccc5c4C3(C)C)=C2O)=Nc2ccc3ccccc3c21
• InChI: InChI=1S/C35H28N2O3/c1-34(2)27(36-25-15-13-19-9-5-7-11-21(19)29(25)34)17-23-31(38)24(33(40)32(23)39)18-28-35(3,4)30-22-12-8-6-10-20(22)14-16-26(30)37-28/h5-18,36,38H,1-4H3
• InChIKey: QFBVVLSGJVMGMX-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 78.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The IUPAC name of 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione (CID 70797729) is 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione.

What is the SMILES notation for 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The canonical SMILES for 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione is CC1(C)C(C=C2C(=O)C(=O)C(C=C3Nc4ccc5ccccc5c4C3(C)C)=C2O)=Nc2ccc3ccccc3c21.

What is the InChIKey of 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

The InChIKey is QFBVVLSGJVMGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3/c1-34(2)27(36-25-15-13-19-9-5-7-11-21(19)29(25)34)17-23-31(38)24(33(40)32(23)39)18-28-35(3,4)30-22-12-8-6-10-20(22)14-16-26(30)37-28/h5-18,36,38H,1-4H3.

What are the key properties of 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione?

3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 524.62 g/mol, XLogP of 7.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 70797729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).