methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate

C15H14BrClN2O3 — CID 51256893

IUPACmethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl
InChIInChI=1S/C15H14BrClN2O3/c1-22-14(20)7-12(10-4-2-3-5-11(10)17)19-15(21)13-6-9(16)8-18-13/h2-6,8,12,18H,7H2,1H3,(H,19,21)
InChIKeyDGLVTTMEFRLAPR-UHFFFAOYSA-N
MW385.65 g/mol
LogP3.46
Rot. Bonds5

About methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate

methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate (PubChem CID 51256893) has the molecular formula C15H14BrClN2O3 and a molecular weight of 385.65 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
PubChem CID51256893
Molecular FormulaC15H14BrClN2O3
Molecular Weight385.65 g/mol
Exact Mass383.99
IUPAC Namemethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl
InChIInChI=1S/C15H14BrClN2O3/c1-22-14(20)7-12(10-4-2-3-5-11(10)17)19-15(21)13-6-9(16)8-18-13/h2-6,8,12,18H,7H2,1H3,(H,19,21)
InChIKeyDGLVTTMEFRLAPR-UHFFFAOYSA-N
XLogP3.46
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256783
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[1-(2-chlorophenyl)ethyl]urea
CID 17426044
1-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-[(1S)-1-(2-chlorophenyl)ethyl]urea
CID 25444239
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl 3-(2-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55821714

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate (CID 51256893) is methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is DGLVTTMEFRLAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O3/c1-22-14(20)7-12(10-4-2-3-5-11(10)17)19-15(21)13-6-9(16)8-18-13/h2-6,8,12,18H,7H2,1H3,(H,19,21).
What are the key properties of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 385.65 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 51256893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).