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

C25H25N3O6 — CID 42998632

IUPACethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H25N3O6/c1-4-32-25(31)21-14(2)22(27-15(21)3)24(30)28-18-8-6-5-7-17(18)23(29)26-12-16-9-10-19-20(11-16)34-13-33-19/h5-11,27H,4,12-13H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyXRPIAHYGPGQSQH-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.72
Rot. Bonds7

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

ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42998632) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42998632
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Nameethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H25N3O6/c1-4-32-25(31)21-14(2)22(27-15(21)3)24(30)28-18-8-6-5-7-17(18)23(29)26-12-16-9-10-19-20(11-16)34-13-33-19/h5-11,27H,4,12-13H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyXRPIAHYGPGQSQH-UHFFFAOYSA-N
XLogP3.72
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-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

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34727036
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
2-[(4-amino-3-methoxybutanoyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 120586777
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzamide
CID 2373674

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42998632) is ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2C(=O)NCc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XRPIAHYGPGQSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-4-32-25(31)21-14(2)22(27-15(21)3)24(30)28-18-8-6-5-7-17(18)23(29)26-12-16-9-10-19-20(11-16)34-13-33-19/h5-11,27H,4,12-13H2,1-3H3,(H,26,29)(H,28,30).
What are the key properties of ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42998632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).