ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

C26H27FN2O5 — CID 4994807

IUPACethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2c(-c3ccc(F)cc3)cc(C(=O)OCC)c2C)c1
InChIInChI=1S/C26H27FN2O5/c1-4-33-25(31)19-7-6-8-21(15-19)28-24(30)13-14-29-17(3)22(26(32)34-5-2)16-23(29)18-9-11-20(27)12-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,28,30)
InChIKeyKFYGAXBEXUSISX-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.98
Rot. Bonds9

About ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate

ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (PubChem CID 4994807) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
PubChem CID4994807
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Nameethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cccc(NC(=O)CCn2c(-c3ccc(F)cc3)cc(C(=O)OCC)c2C)c1
InChIInChI=1S/C26H27FN2O5/c1-4-33-25(31)19-7-6-8-21(15-19)28-24(30)13-14-29-17(3)22(26(32)34-5-2)16-23(29)18-9-11-20(27)12-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,28,30)
InChIKeyKFYGAXBEXUSISX-UHFFFAOYSA-N
XLogP4.98
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 10186417
Ethyl 2-methyl-4,5-diphenyl-1H-pyrrole-3-carboxylate
CID 253134
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CID 1481502
[2-(4-Fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672444
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57396151
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425
3-{5-(4-fluorophenyl)-1-[2-(methoxycarbonyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1261984

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate (CID 4994807) is ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is CCOC(=O)c1cccc(NC(=O)CCn2c(-c3ccc(F)cc3)cc(C(=O)OCC)c2C)c1.
What is the InChIKey of ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
The InChIKey is KFYGAXBEXUSISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-4-33-25(31)19-7-6-8-21(15-19)28-24(30)13-14-29-17(3)22(26(32)34-5-2)16-23(29)18-9-11-20(27)12-10-18/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,28,30).
What are the key properties of ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate?
ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(3-ethoxycarbonylanilino)-3-oxopropyl]-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 4994807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).