ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

C27H30FN3O3 — CID 46374693

IUPACethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H30FN3O3/c1-3-34-27(33)22-19-25(21-9-5-4-6-10-21)31(20(22)2)14-13-26(32)30-17-15-29(16-18-30)24-12-8-7-11-23(24)28/h4-12,19H,3,13-18H2,1-2H3
InChIKeyWMUQSTISYRXGRE-UHFFFAOYSA-N
MW463.55 g/mol
LogP4.52
Rot. Bonds7

About ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate

ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (PubChem CID 46374693) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
PubChem CID46374693
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC Nameethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIInChI=1S/C27H30FN3O3/c1-3-34-27(33)22-19-25(21-9-5-4-6-10-21)31(20(22)2)14-13-26(32)30-17-15-29(16-18-30)24-12-8-7-11-23(24)28/h4-12,19H,3,13-18H2,1-2H3
InChIKeyWMUQSTISYRXGRE-UHFFFAOYSA-N
XLogP4.52
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-2-methyl-5-phenyl-1H-pyrrole-3-carboxylic acid
CID 3312874
Atorvastatin Dehydro Lactone
CID 10186417
ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
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
3-{5-(4-fluorophenyl)-1-[2-(methoxycarbonyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1261984
(9-Methyl-9-azabicyclo[3.3.1]nonan-3-yl) 1-(2-fluoroethyl)-2-methylindole-3-carboxylate
CID 118436469
3-[1-(2-Methoxycarbonylphenyl)-5-phenylpyrrol-2-yl]propanoic acid
CID 708057
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Methyl 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 2949967
Methyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 3155647

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate (CID 46374693) is ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)n(CCC(=O)N2CCN(c3ccccc3F)CC2)c1C.
What is the InChIKey of ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
The InChIKey is WMUQSTISYRXGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-3-34-27(33)22-19-25(21-9-5-4-6-10-21)31(20(22)2)14-13-26(32)30-17-15-29(16-18-30)24-12-8-7-11-23(24)28/h4-12,19H,3,13-18H2,1-2H3.
What are the key properties of ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate?
ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate has a molecular weight of 463.55 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-5-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 46374693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).