ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

C23H25NO4S — CID 89464790

IUPACethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccs1)CCc1cc(OC)c(OC(C)C)cc1-2
InChIInChI=1S/C23H25NO4S/c1-5-27-23(25)17-12-18-16-13-20(28-14(2)3)19(26-4)11-15(16)8-9-24(18)22(17)21-7-6-10-29-21/h6-7,10-14H,5,8-9H2,1-4H3
InChIKeyUFDYSYHJZHNENP-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.41
Rot. Bonds6

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

ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 89464790) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID89464790
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Nameethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1-c1cccs1)CCc1cc(OC)c(OC(C)C)cc1-2
InChIInChI=1S/C23H25NO4S/c1-5-27-23(25)17-12-18-16-13-20(28-14(2)3)19(26-4)11-15(16)8-9-24(18)22(17)21-7-6-10-29-21/h6-7,10-14H,5,8-9H2,1-4H3
InChIKeyUFDYSYHJZHNENP-UHFFFAOYSA-N
XLogP5.41
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 89464790) is ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is CCOC(=O)c1cc2n(c1-c1cccs1)CCc1cc(OC)c(OC(C)C)cc1-2.
What is the InChIKey of ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is UFDYSYHJZHNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-5-27-23(25)17-12-18-16-13-20(28-14(2)3)19(26-4)11-15(16)8-9-24(18)22(17)21-7-6-10-29-21/h6-7,10-14H,5,8-9H2,1-4H3.
What are the key properties of ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methoxy-9-propan-2-yloxy-3-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 89464790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).