4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one

C21H21NO3 — CID 907804

IUPAC4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12
InChIInChI=1S/C21H21NO3/c1-4-25-19-12-8-11-17(23)20-14(2)22(15(3)21(19)20)13-18(24)16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
InChIKeyMSAHQVZXNVTTDD-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.90
Rot. Bonds5

About 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one

4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one (PubChem CID 907804) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one.

Molecular Properties

Compound Name4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one
PubChem CID907804
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one
SMILESCCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12
InChIInChI=1S/C21H21NO3/c1-4-25-19-12-8-11-17(23)20-14(2)22(15(3)21(19)20)13-18(24)16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3
InChIKeyMSAHQVZXNVTTDD-UHFFFAOYSA-N
XLogP3.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-Ethoxy-1,3-dimethyl-2-pentyl-2H-cyclohepta[c]pyrrol-4-one
CID 3149364
8-ethoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 659814
8-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-4(2H)-one
CID 804120
2-benzyl-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 3145884
8-ethoxy-1,3-dimethyl-2-(tetrahydrofuran-2-ylmethyl)cyclohepta[c]pyrrol-4(2H)-one
CID 3147445
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
2-(3,5-dimethylphenyl)-8-methoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 803954
ethyl 1-benzyl-4-formyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 5236932
ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 5308280

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one?
The IUPAC name of 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one (CID 907804) is 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one.
What is the SMILES notation for 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one?
The canonical SMILES for 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one is CCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12.
What is the InChIKey of 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one?
The InChIKey is MSAHQVZXNVTTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-25-19-12-8-11-17(23)20-14(2)22(15(3)21(19)20)13-18(24)16-9-6-5-7-10-16/h5-12H,4,13H2,1-3H3.
What are the key properties of 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one?
4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one has a molecular weight of 335.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,3-dimethyl-2-phenacylcyclohepta[c]pyrrol-8-one is sourced from PubChem (CID 907804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).