ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C32H31N3O4 — CID 10142800

About ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 10142800) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• PubChem CID: 10142800
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccc3c2ccn3Cc2cccnc2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
• InChI: InChI=1S/C32H31N3O4/c1-5-39-32(36)30-29(20(2)35-15-11-22-16-27(37-3)28(38-4)17-25(22)31(30)35)24-9-6-10-26-23(24)12-14-34(26)19-21-8-7-13-33-18-21/h6-10,12-14,16-18H,5,11,15,19H2,1-4H3
• InChIKey: RCMIZGKDHZASMS-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 67.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The IUPAC name of ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 10142800) is ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

What is the SMILES notation for ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The canonical SMILES for ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cccc3c2ccn3Cc2cccnc2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2.

What is the InChIKey of ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

The InChIKey is RCMIZGKDHZASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-5-39-32(36)30-29(20(2)35-15-11-22-16-27(37-3)28(38-4)17-25(22)31(30)35)24-9-6-10-26-23(24)12-14-34(26)19-21-8-7-13-33-18-21/h6-10,12-14,16-18H,5,11,15,19H2,1-4H3.

What are the key properties of ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?

ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 521.62 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8,9-dimethoxy-3-methyl-2-[1-(pyridin-3-ylmethyl)indol-4-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 10142800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).