ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

C25H30FN3O2 — CID 155715294

IUPACethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(CC)CCN(C)C)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C25H30FN3O2/c1-5-17(13-16-29(3)4)23-22(25(30)31-6-2)21(18-11-14-27-15-12-18)24(28-23)19-7-9-20(26)10-8-19/h7-12,14-15,17,28H,5-6,13,16H2,1-4H3
InChIKeyQCLPKQDURUSOLX-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.50
Rot. Bonds9

About ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate

ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (PubChem CID 155715294) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
PubChem CID155715294
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Nameethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(CC)CCN(C)C)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIInChI=1S/C25H30FN3O2/c1-5-17(13-16-29(3)4)23-22(25(30)31-6-2)21(18-11-14-27-15-12-18)24(28-23)19-7-9-20(26)10-8-19/h7-12,14-15,17,28H,5-6,13,16H2,1-4H3
InChIKeyQCLPKQDURUSOLX-UHFFFAOYSA-N
XLogP5.50
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tropisetron
CID 656665
(1-(2-((Methylsulfonyl)amino)ethyl)-4-piperidinyl)methyl 1-methyl-1H-indole-3-carboxylate
CID 119376
Tropisetron hydrochloride
CID 656664
Methyl indole-3-carboxylate
CID 589098
SB 203186
CID 3272300
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
Ethyl 2-methyl-4-phenyl-1h-pyrrole-3-carboxylate
CID 230431
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Nortropisetron
CID 10199314
(3Z)-5-fluoro-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331087
[1-[2-(Methanesulfonamido)ethyl]piperidin-4-yl]methyl 1-(tritritiomethyl)indole-3-carboxylate
CID 44559101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate (CID 155715294) is ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C(CC)CCN(C)C)[nH]c(-c2ccc(F)cc2)c1-c1ccncc1.
What is the InChIKey of ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
The InChIKey is QCLPKQDURUSOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-5-17(13-16-29(3)4)23-22(25(30)31-6-2)21(18-11-14-27-15-12-18)24(28-23)19-7-9-20(26)10-8-19/h7-12,14-15,17,28H,5-6,13,16H2,1-4H3.
What are the key properties of ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate?
ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate has a molecular weight of 423.53 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(dimethylamino)pentan-3-yl]-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 155715294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).