ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

C19H23ClFN3O3 — CID 71169224

IUPACethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2F)cn1CCCN(C)C
InChIInChI=1S/C19H23ClFN3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyXKSQCFWOSQNXEZ-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.66
Rot. Bonds8

About ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate

ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (PubChem CID 71169224) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
PubChem CID71169224
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Nameethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2F)cn1CCCN(C)C
InChIInChI=1S/C19H23ClFN3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25)
InChIKeyXKSQCFWOSQNXEZ-UHFFFAOYSA-N
XLogP3.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate (CID 71169224) is ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)c2ccc(Cl)cc2F)cn1CCCN(C)C.
What is the InChIKey of ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
The InChIKey is XKSQCFWOSQNXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN3O3/c1-4-27-19(26)17-11-14(12-24(17)9-5-8-23(2)3)22-18(25)15-7-6-13(20)10-16(15)21/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate?
ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate has a molecular weight of 395.86 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chloro-2-fluorobenzoyl)amino]-1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 71169224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).