ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C26H22FNO4S — CID 66925749

IUPACethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(Oc3cccc(F)c3)cc1-2
InChIInChI=1S/C26H22FNO4S/c1-3-31-26(29)21-14-20(24-8-5-11-33-24)25-19-15-23(32-18-7-4-6-17(27)13-18)22(30-2)12-16(19)9-10-28(21)25/h4-8,11-15H,3,9-10H2,1-2H3
InChIKeyCUHWBSVWQPMAFO-UHFFFAOYSA-N
MW463.53 g/mol
LogP6.56
Rot. Bonds6

About ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 66925749) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID66925749
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Nameethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(Oc3cccc(F)c3)cc1-2
InChIInChI=1S/C26H22FNO4S/c1-3-31-26(29)21-14-20(24-8-5-11-33-24)25-19-15-23(32-18-7-4-6-17(27)13-18)22(30-2)12-16(19)9-10-28(21)25/h4-8,11-15H,3,9-10H2,1-2H3
InChIKeyCUHWBSVWQPMAFO-UHFFFAOYSA-N
XLogP6.56
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 66925749) is ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)c2n1CCc1cc(OC)c(Oc3cccc(F)c3)cc1-2.
What is the InChIKey of ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is CUHWBSVWQPMAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-3-31-26(29)21-14-20(24-8-5-11-33-24)25-19-15-23(32-18-7-4-6-17(27)13-18)22(30-2)12-16(19)9-10-28(21)25/h4-8,11-15H,3,9-10H2,1-2H3.
What are the key properties of ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(3-fluorophenoxy)-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 66925749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).