ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate

C29H30N4O3 — CID 67175457

IUPACethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-n3ccnc3C3CC3)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C29H30N4O3/c1-3-36-27(34)15-12-24-11-14-26(33(24)25-13-8-22(28(30)35)18-19(25)2)20-6-9-23(10-7-20)32-17-16-31-29(32)21-4-5-21/h6-11,13-14,16-18,21H,3-5,12,15H2,1-2H3,(H2,30,35)
InChIKeyIUNVIODNPRVGER-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.11
Rot. Bonds9

About ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate

ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate (PubChem CID 67175457) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate
PubChem CID67175457
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Nameethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2ccc(-n3ccnc3C3CC3)cc2)n1-c1ccc(C(N)=O)cc1C
InChIInChI=1S/C29H30N4O3/c1-3-36-27(34)15-12-24-11-14-26(33(24)25-13-8-22(28(30)35)18-19(25)2)20-6-9-23(10-7-20)32-17-16-31-29(32)21-4-5-21/h6-11,13-14,16-18,21H,3-5,12,15H2,1-2H3,(H2,30,35)
InChIKeyIUNVIODNPRVGER-UHFFFAOYSA-N
XLogP5.11
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate (CID 67175457) is ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate is CCOC(=O)CCc1ccc(-c2ccc(-n3ccnc3C3CC3)cc2)n1-c1ccc(C(N)=O)cc1C.
What is the InChIKey of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate?
The InChIKey is IUNVIODNPRVGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-3-36-27(34)15-12-24-11-14-26(33(24)25-13-8-22(28(30)35)18-19(25)2)20-6-9-23(10-7-20)32-17-16-31-29(32)21-4-5-21/h6-11,13-14,16-18,21H,3-5,12,15H2,1-2H3,(H2,30,35).
What are the key properties of ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate?
ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate has a molecular weight of 482.58 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(2-cyclopropylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoate is sourced from PubChem (CID 67175457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).