ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C21H27N3O3 — CID 56559236

IUPACethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C
InChIInChI=1S/C21H27N3O3/c1-5-27-21(26)18-14(3)19(22-15(18)4)20(25)23-16-6-8-17(9-7-16)24-11-10-13(2)12-24/h6-9,13,22H,5,10-12H2,1-4H3,(H,23,25)
InChIKeyIHEIDXMDCPVXLE-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 56559236) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID56559236
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nameethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C
InChIInChI=1S/C21H27N3O3/c1-5-27-21(26)18-14(3)19(22-15(18)4)20(25)23-16-6-8-17(9-7-16)24-11-10-13(2)12-24/h6-9,13,22H,5,10-12H2,1-4H3,(H,23,25)
InChIKeyIHEIDXMDCPVXLE-UHFFFAOYSA-N
XLogP3.91
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate 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

methyl 2-methyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 56557573
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
ethyl 5-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27902152
ethyl 2,4-dimethyl-5-[2-(4-methylpiperidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2330321
2-(2-methyl-1H-indol-3-yl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxoacetamide
CID 56557702
ethane;ethyl 4-hydroxy-5-methyl-6-[4-(3-methylpyrrolidin-1-yl)phenyl]-2-oxo-1H-pyridine-3-carboxylate;methane
CID 144895347
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55583830
methyl 5-[[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41322908

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 56559236) is ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccc(N3CCC(C)C3)cc2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IHEIDXMDCPVXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-5-27-21(26)18-14(3)19(22-15(18)4)20(25)23-16-6-8-17(9-7-16)24-11-10-13(2)12-24/h6-9,13,22H,5,10-12H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56559236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).