methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate

C17H20N2O3 — CID 134832845

IUPACmethyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate
SMILESCCC(=O)NCc1ccccc1-c1ccc(C(=O)OC)n1C
InChIInChI=1S/C17H20N2O3/c1-4-16(20)18-11-12-7-5-6-8-13(12)14-9-10-15(19(14)2)17(21)22-3/h5-10H,4,11H2,1-3H3,(H,18,20)
InChIKeyBNYPUNZBLVMJLB-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.50
Rot. Bonds5

About methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate

methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate (PubChem CID 134832845) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate
PubChem CID134832845
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate
SMILESCCC(=O)NCc1ccccc1-c1ccc(C(=O)OC)n1C
InChIInChI=1S/C17H20N2O3/c1-4-16(20)18-11-12-7-5-6-8-13(12)14-9-10-15(19(14)2)17(21)22-3/h5-10H,4,11H2,1-3H3,(H,18,20)
InChIKeyBNYPUNZBLVMJLB-UHFFFAOYSA-N
XLogP2.50
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
methyl 1-methyl-1H-indole-2-carboxylate
CID 258548
Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
Methyl 1-[2-(propanoylamino)ethyl]indole-2-carboxylate
CID 155537892
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
4-[{[5-(ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]methyl}(2-phenylethyl)amino]-4-oxobutanoic acid
CID 3239442
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
methyl 4-[[[5-[(E)-3-oxobut-1-enyl]-1H-pyrrole-2-carbonyl]amino]methyl]benzoate
CID 44219691
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
ethyl 6-ethyl-3-methyl-7-oxo-4-phenyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
CID 135436358
benzyl 1-methyl-6-(methylcarbamoyl)-1H,2H,3H,4H-pyrrolo(1,2-a)pyrazine-2-carboxylate
CID 43810584

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate (CID 134832845) is methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate is CCC(=O)NCc1ccccc1-c1ccc(C(=O)OC)n1C.
What is the InChIKey of methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is BNYPUNZBLVMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-16(20)18-11-12-7-5-6-8-13(12)14-9-10-15(19(14)2)17(21)22-3/h5-10H,4,11H2,1-3H3,(H,18,20).
What are the key properties of methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate?
methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[2-[(propanoylamino)methyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 134832845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).