ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate

C17H20ClN3O3 — CID 11348658

IUPACethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)cc1NC(=O)NCCCCl
InChIInChI=1S/C17H20ClN3O3/c1-2-24-16(22)15-14(21-17(23)19-10-6-9-18)11-13(20-15)12-7-4-3-5-8-12/h3-5,7-8,11,20H,2,6,9-10H2,1H3,(H2,19,21,23)
InChIKeyZSRFPEJLVKPVMO-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.61
Rot. Bonds7

About ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate

ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate (PubChem CID 11348658) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate
PubChem CID11348658
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Nameethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)cc1NC(=O)NCCCCl
InChIInChI=1S/C17H20ClN3O3/c1-2-24-16(22)15-14(21-17(23)19-10-6-9-18)11-13(20-15)12-7-4-3-5-8-12/h3-5,7-8,11,20H,2,6,9-10H2,1H3,(H2,19,21,23)
InChIKeyZSRFPEJLVKPVMO-UHFFFAOYSA-N
XLogP3.61
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-iodophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 102235864
ethyl 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-5-phenyl-1H-pyrrole-2-carboxylate
CID 164666178
ethyl 5-(2-fluorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 141297667
2-(3-chloropropylcarbamoylamino)-N-(4-methylphenyl)benzamide
CID 13381482
ethyl 4-[(4-phenylphenyl)carbamoylamino]butanoate
CID 3344423
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
ethyl 2-cyclopropyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 102028571
3-(hexylcarbamoylamino)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 113483206
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
ethyl 2-[2-(2,4,6-trimethylphenoxy)ethylcarbamoylamino]benzoate
CID 112974677
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate (CID 11348658) is ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)cc1NC(=O)NCCCCl.
What is the InChIKey of ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate?
The InChIKey is ZSRFPEJLVKPVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-2-24-16(22)15-14(21-17(23)19-10-6-9-18)11-13(20-15)12-7-4-3-5-8-12/h3-5,7-8,11,20H,2,6,9-10H2,1H3,(H2,19,21,23).
What are the key properties of ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate?
ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate has a molecular weight of 349.82 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloropropylcarbamoylamino)-5-phenyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11348658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).