acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane

C24H32N2O4 — CID 142212750

About acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane

acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane (PubChem CID 142212750) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane.

Molecular Properties

• Compound Name: acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane
• PubChem CID: 142212750
• Molecular Formula: C24H32N2O4
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.24
• IUPAC Name: acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane
• SMILES: CC.CC(=O)O.COc1cc2c(cc1OC)-c1c(C)c(-c3ccc[nH]3)c(C)n1CC2
• InChI: InChI=1S/C20H22N2O2.C2H4O2.C2H6/c1-12-19(16-6-5-8-21-16)13(2)22-9-7-14-10-17(23-3)18(24-4)11-15(14)20(12)22;1-2(3)4;1-2/h5-6,8,10-11,21H,7,9H2,1-4H3;1H3,(H,3,4);1-2H3
• InChIKey: CDCSEVGDZYBEEM-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 76.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane?

The IUPAC name of acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane (CID 142212750) is acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane.

What is the SMILES notation for acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane?

The canonical SMILES for acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane is CC.CC(=O)O.COc1cc2c(cc1OC)-c1c(C)c(-c3ccc[nH]3)c(C)n1CC2.

What is the InChIKey of acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane?

The InChIKey is CDCSEVGDZYBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2.C2H4O2.C2H6/c1-12-19(16-6-5-8-21-16)13(2)22-9-7-14-10-17(23-3)18(24-4)11-15(14)20(12)22;1-2(3)4;1-2/h5-6,8,10-11,21H,7,9H2,1-4H3;1H3,(H,3,4);1-2H3.

What are the key properties of acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane?

acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane has a molecular weight of 412.53 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane is sourced from PubChem (CID 142212750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).