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

C26H26N2O4 — CID 10137558

IUPACethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2c[nH]c3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C26H26N2O4/c1-5-32-26(29)24-23(19-14-27-20-9-7-6-8-17(19)20)15(2)28-11-10-16-12-21(30-3)22(31-4)13-18(16)25(24)28/h6-9,12-14,27H,5,10-11H2,1-4H3
InChIKeyAJWJJSIXXULWAQ-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.36
Rot. Bonds5

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

ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 10137558) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID10137558
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Nameethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2c[nH]c3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIInChI=1S/C26H26N2O4/c1-5-32-26(29)24-23(19-14-27-20-9-7-6-8-17(19)20)15(2)28-11-10-16-12-21(30-3)22(31-4)13-18(16)25(24)28/h6-9,12-14,27H,5,10-11H2,1-4H3
InChIKeyAJWJJSIXXULWAQ-UHFFFAOYSA-N
XLogP5.36
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 10137558) is ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2c[nH]c3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.
What is the InChIKey of ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is AJWJJSIXXULWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-5-32-26(29)24-23(19-14-27-20-9-7-6-8-17(19)20)15(2)28-11-10-16-12-21(30-3)22(31-4)13-18(16)25(24)28/h6-9,12-14,27H,5,10-11H2,1-4H3.
What are the key properties of ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1H-indol-3-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10137558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).