ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C27H28N2O4 — CID 67566978

IUPACethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3[nH]ccc23)c(C)n2c1-c1cc(OC)c(C(C)O)cc1CC2
InChIInChI=1S/C27H28N2O4/c1-5-33-27(31)25-24(19-7-6-8-22-18(19)9-11-28-22)15(2)29-12-10-17-13-20(16(3)30)23(32-4)14-21(17)26(25)29/h6-9,11,13-14,16,28,30H,5,10,12H2,1-4H3
InChIKeyYJSMHWKDFDYCNV-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.41
Rot. Bonds5

About ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 67566978) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID67566978
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nameethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3[nH]ccc23)c(C)n2c1-c1cc(OC)c(C(C)O)cc1CC2
InChIInChI=1S/C27H28N2O4/c1-5-33-27(31)25-24(19-7-6-8-22-18(19)9-11-28-22)15(2)29-12-10-17-13-20(16(3)30)23(32-4)14-21(17)26(25)29/h6-9,11,13-14,16,28,30H,5,10,12H2,1-4H3
InChIKeyYJSMHWKDFDYCNV-UHFFFAOYSA-N
XLogP5.41
TPSA76.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 67566978) is ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cccc3[nH]ccc23)c(C)n2c1-c1cc(OC)c(C(C)O)cc1CC2.
What is the InChIKey of ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is YJSMHWKDFDYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-5-33-27(31)25-24(19-7-6-8-22-18(19)9-11-28-22)15(2)29-12-10-17-13-20(16(3)30)23(32-4)14-21(17)26(25)29/h6-9,11,13-14,16,28,30H,5,10,12H2,1-4H3.
What are the key properties of ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(1-hydroxyethyl)-2-(1H-indol-4-yl)-9-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 67566978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).