ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate

C23H21FN2O4 — CID 71729035

IUPACethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C1C(=O)N(Cc2ccc(OC)cc2)c2c(F)cccc21
InChIInChI=1S/C23H21FN2O4/c1-3-30-23(28)19-8-5-13-25(19)21-17-6-4-7-18(24)20(17)26(22(21)27)14-15-9-11-16(29-2)12-10-15/h4-13,21H,3,14H2,1-2H3
InChIKeyCVTAXDVFZNAAFY-UHFFFAOYSA-N
MW408.43 g/mol
LogP3.95
Rot. Bonds6

About ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate

ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate (PubChem CID 71729035) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate
PubChem CID71729035
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Nameethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1C1C(=O)N(Cc2ccc(OC)cc2)c2c(F)cccc21
InChIInChI=1S/C23H21FN2O4/c1-3-30-23(28)19-8-5-13-25(19)21-17-6-4-7-18(24)20(17)26(22(21)27)14-15-9-11-16(29-2)12-10-15/h4-13,21H,3,14H2,1-2H3
InChIKeyCVTAXDVFZNAAFY-UHFFFAOYSA-N
XLogP3.95
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate (CID 71729035) is ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1C1C(=O)N(Cc2ccc(OC)cc2)c2c(F)cccc21.
What is the InChIKey of ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate?
The InChIKey is CVTAXDVFZNAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-3-30-23(28)19-8-5-13-25(19)21-17-6-4-7-18(24)20(17)26(22(21)27)14-15-9-11-16(29-2)12-10-15/h4-13,21H,3,14H2,1-2H3.
What are the key properties of ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate?
ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate has a molecular weight of 408.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[7-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3H-indol-3-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 71729035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).