ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

C24H24FNO4 — CID 129199070

IUPACethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC(C)C)cc1-2
InChIInChI=1S/C24H24FNO4/c1-4-29-24(28)19-12-20-18-13-22(30-14(2)3)21(27)11-15(18)8-9-26(20)23(19)16-6-5-7-17(25)10-16/h5-7,10-14,27H,4,8-9H2,1-3H3
InChIKeyHFDHFWMDNLJMTM-UHFFFAOYSA-N
MW409.46 g/mol
LogP5.19
Rot. Bonds5

About ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 129199070) has the molecular formula C24H24FNO4 and a molecular weight of 409.46 g/mol. Its IUPAC name is ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID129199070
Molecular FormulaC24H24FNO4
Molecular Weight409.46 g/mol
Exact Mass409.17
IUPAC Nameethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC(C)C)cc1-2
InChIInChI=1S/C24H24FNO4/c1-4-29-24(28)19-12-20-18-13-22(30-14(2)3)21(27)11-15(18)8-9-26(20)23(19)16-6-5-7-17(25)10-16/h5-7,10-14,27H,4,8-9H2,1-3H3
InChIKeyHFDHFWMDNLJMTM-UHFFFAOYSA-N
XLogP5.19
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 129199070) is ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is CCOC(=O)c1cc2n(c1-c1cccc(F)c1)CCc1cc(O)c(OC(C)C)cc1-2.
What is the InChIKey of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is HFDHFWMDNLJMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO4/c1-4-29-24(28)19-12-20-18-13-22(30-14(2)3)21(27)11-15(18)8-9-26(20)23(19)16-6-5-7-17(25)10-16/h5-7,10-14,27H,4,8-9H2,1-3H3.
What are the key properties of ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluorophenyl)-8-hydroxy-9-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 129199070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).