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

C16H17BrN2O3 — CID 55440281

IUPACmethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccc(C)cc1
InChIInChI=1S/C16H17BrN2O3/c1-10-3-5-11(6-4-10)13(8-15(20)22-2)19-16(21)14-7-12(17)9-18-14/h3-7,9,13,18H,8H2,1-2H3,(H,19,21)
InChIKeyKWQOZIZRMVUTPG-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.12
Rot. Bonds5

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

methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 55440281) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID55440281
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Namemethyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccc(C)cc1
InChIInChI=1S/C16H17BrN2O3/c1-10-3-5-11(6-4-10)13(8-15(20)22-2)19-16(21)14-7-12(17)9-18-14/h3-7,9,13,18H,8H2,1-2H3,(H,19,21)
InChIKeyKWQOZIZRMVUTPG-UHFFFAOYSA-N
XLogP3.12
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
4-bromo-N-[1-(4-methoxyphenyl)propyl]-1H-pyrrole-2-carboxamide
CID 51218079
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3R)-3-[(3-fluoro-4-methylbenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 31861915
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524049
methyl (3S)-3-(4-methylphenyl)-3-[(6-methylpyridine-3-carbonyl)amino]propanoate
CID 31118479
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
4-bromo-N-[2-(dimethylamino)-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 60693531
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-[(4-methylbenzoyl)amino]propanoate
CID 40565105
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 46549528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate (CID 55440281) is methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)c1cc(Br)c[nH]1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is KWQOZIZRMVUTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-10-3-5-11(6-4-10)13(8-15(20)22-2)19-16(21)14-7-12(17)9-18-14/h3-7,9,13,18H,8H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate?
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 365.23 g/mol, XLogP of 3.12, 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-(4-methylphenyl)propanoate is sourced from PubChem (CID 55440281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).