[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate

C15H13IN2O4 — CID 2642847

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O4/c1-18-8-2-3-12(18)14(20)17-13(19)9-22-15(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyOYHAHRLJNRNPQD-UHFFFAOYSA-N
MW412.18 g/mol
LogP1.74
Rot. Bonds4

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate (PubChem CID 2642847) has the molecular formula C15H13IN2O4 and a molecular weight of 412.18 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
PubChem CID2642847
Molecular FormulaC15H13IN2O4
Molecular Weight412.18 g/mol
Exact Mass411.99
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
SMILESCn1cccc1C(=O)NC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H13IN2O4/c1-18-8-2-3-12(18)14(20)17-13(19)9-22-15(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,19,20)
InChIKeyOYHAHRLJNRNPQD-UHFFFAOYSA-N
XLogP1.74
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate 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

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2647311
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210667
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665575
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 27936391
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7866067
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2473456
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
[2-(carbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 5024305
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359007

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate (CID 2642847) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate is Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(I)cc1.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate?
The InChIKey is OYHAHRLJNRNPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O4/c1-18-8-2-3-12(18)14(20)17-13(19)9-22-15(21)10-4-6-11(16)7-5-10/h2-8H,9H2,1H3,(H,17,19,20).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate has a molecular weight of 412.18 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate is sourced from PubChem (CID 2642847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).