methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

C23H20FN3O3 — CID 3231595

IUPACmethyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H20FN3O3/c1-15-3-7-17(8-4-15)25-22(28)14-27-19-11-12-26(18-9-5-16(24)6-10-18)20(19)13-21(27)23(29)30-2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyAPDRENHBALQISR-UHFFFAOYSA-N
MW405.43 g/mol
LogP4.30
Rot. Bonds5

About methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3231595) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3231595
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Namemethyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C23H20FN3O3/c1-15-3-7-17(8-4-15)25-22(28)14-27-19-11-12-26(18-9-5-16(24)6-10-18)20(19)13-21(27)23(29)30-2/h3-13H,14H2,1-2H3,(H,25,28)
InChIKeyAPDRENHBALQISR-UHFFFAOYSA-N
XLogP4.30
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3231595) is methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is APDRENHBALQISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-15-3-7-17(8-4-15)25-22(28)14-27-19-11-12-26(18-9-5-16(24)6-10-18)20(19)13-21(27)23(29)30-2/h3-13H,14H2,1-2H3,(H,25,28).
What are the key properties of methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 405.43 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-[2-(4-methylanilino)-2-oxoethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3231595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).