methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate

C14H13IN2O3 — CID 168957425

IUPACmethyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(I)c(NC(=O)c2cccn2C)c1
InChIInChI=1S/C14H13IN2O3/c1-17-7-3-4-12(17)13(18)16-11-8-9(14(19)20-2)5-6-10(11)15/h3-8H,1-2H3,(H,16,18)
InChIKeyQIBVEMJOVYDEKC-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.67
Rot. Bonds3

About methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate

methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate (PubChem CID 168957425) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
PubChem CID168957425
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Namemethyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(I)c(NC(=O)c2cccn2C)c1
InChIInChI=1S/C14H13IN2O3/c1-17-7-3-4-12(17)13(18)16-11-8-9(14(19)20-2)5-6-10(11)15/h3-8H,1-2H3,(H,16,18)
InChIKeyQIBVEMJOVYDEKC-UHFFFAOYSA-N
XLogP2.67
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-3-[[(1-methylpyrrole-2-carbonyl)amino]sulfamoyl]benzoate
CID 35532022
methyl 4-iodo-3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 11845889
[2-(2-chloro-5-methoxycarbonylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 17422571
N-(4-iodophenyl)-1-methylpyrrole-2-carboxamide
CID 4791148
N-(2,6-dimethoxy-3-pyridinyl)-1-methylpyrrole-2-carboxamide
CID 3739273
methyl 1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate;1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid;hydrate
CID 157094570
methyl 4-chloro-3-[(3-methylimidazole-4-carbonyl)amino]benzoate
CID 110861825
N-[2-(4-methoxy-2-methylanilino)phenyl]-1-methylpyrrole-2-carboxamide
CID 86590635
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
methyl 4-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]benzoate
CID 6467487
N-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxamide
CID 55131675
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate (CID 168957425) is methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate is COC(=O)c1ccc(I)c(NC(=O)c2cccn2C)c1.
What is the InChIKey of methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
The InChIKey is QIBVEMJOVYDEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-17-7-3-4-12(17)13(18)16-11-8-9(14(19)20-2)5-6-10(11)15/h3-8H,1-2H3,(H,16,18).
What are the key properties of methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate?
methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate has a molecular weight of 384.17 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-[(1-methylpyrrole-2-carbonyl)amino]benzoate is sourced from PubChem (CID 168957425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).