dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate

C30H27NO5 — CID 122376433

IUPACdimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1
InChIInChI=1S/C30H27NO5/c1-35-28(33)30(29(34)36-2)18-22(19-11-5-3-6-12-19)26-21-15-9-10-16-24(21)31-27(26)23(30)17-25(32)20-13-7-4-8-14-20/h3-16,22-23,31H,17-18H2,1-2H3
InChIKeyBKRQEOKNKHZBBM-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.39
Rot. Bonds6

About dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate

dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate (PubChem CID 122376433) has the molecular formula C30H27NO5 and a molecular weight of 481.55 g/mol. Its IUPAC name is dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
PubChem CID122376433
Molecular FormulaC30H27NO5
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Namedimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1
InChIInChI=1S/C30H27NO5/c1-35-28(33)30(29(34)36-2)18-22(19-11-5-3-6-12-19)26-21-15-9-10-16-24(21)31-27(26)23(30)17-25(32)20-13-7-4-8-14-20/h3-16,22-23,31H,17-18H2,1-2H3
InChIKeyBKRQEOKNKHZBBM-UHFFFAOYSA-N
XLogP5.39
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The IUPAC name of dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate (CID 122376433) is dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccccc2)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1.
What is the InChIKey of dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The InChIKey is BKRQEOKNKHZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO5/c1-35-28(33)30(29(34)36-2)18-22(19-11-5-3-6-12-19)26-21-15-9-10-16-24(21)31-27(26)23(30)17-25(32)20-13-7-4-8-14-20/h3-16,22-23,31H,17-18H2,1-2H3.
What are the key properties of dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate has a molecular weight of 481.55 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenacyl-4-phenyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate is sourced from PubChem (CID 122376433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).