dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate

C31H29NO5 — CID 122376444

IUPACdimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2C)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-19-11-7-8-14-21(19)23-18-31(29(34)36-2,30(35)37-3)24(17-26(33)20-12-5-4-6-13-20)28-27(23)22-15-9-10-16-25(22)32-28/h4-16,23-24,32H,17-18H2,1-3H3
InChIKeySBPNGWNNTYSBET-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.70
Rot. Bonds6

About dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate

dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate (PubChem CID 122376444) has the molecular formula C31H29NO5 and a molecular weight of 495.58 g/mol. Its IUPAC name is dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
PubChem CID122376444
Molecular FormulaC31H29NO5
Molecular Weight495.58 g/mol
Exact Mass495.20
IUPAC Namedimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(c2ccccc2C)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1
InChIInChI=1S/C31H29NO5/c1-19-11-7-8-14-21(19)23-18-31(29(34)36-2,30(35)37-3)24(17-26(33)20-12-5-4-6-13-20)28-27(23)22-15-9-10-16-25(22)32-28/h4-16,23-24,32H,17-18H2,1-3H3
InChIKeySBPNGWNNTYSBET-UHFFFAOYSA-N
XLogP5.70
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.70
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 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate (CID 122376444) is dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)CC(c2ccccc2C)c2c([nH]c3ccccc23)C1CC(=O)c1ccccc1.
What is the InChIKey of dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
The InChIKey is SBPNGWNNTYSBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO5/c1-19-11-7-8-14-21(19)23-18-31(29(34)36-2,30(35)37-3)24(17-26(33)20-12-5-4-6-13-20)28-27(23)22-15-9-10-16-25(22)32-28/h4-16,23-24,32H,17-18H2,1-3H3.
What are the key properties of dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate?
dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate has a molecular weight of 495.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methylphenyl)-1-phenacyl-1,3,4,9-tetrahydrocarbazole-2,2-dicarboxylate is sourced from PubChem (CID 122376444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).