3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid

C26H38N2O7S — CID 70430476

About 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid

3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid (PubChem CID 70430476) has the molecular formula C26H38N2O7S and a molecular weight of 522.66 g/mol. Its IUPAC name is 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid.

Molecular Properties

• Compound Name: 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid
• PubChem CID: 70430476
• Molecular Formula: C26H38N2O7S
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid
• SMILES: C=CCN1C[C@H](C(=O)OCCCOCC)CC2c3cccc4c3c(cn4CCC)C[C@H]21.O=S(=O)(O)O
• InChI: InChI=1S/C26H36N2O3.H2O4S/c1-4-11-27-17-19-16-24-22(21-9-7-10-23(27)25(19)21)15-20(18-28(24)12-5-2)26(29)31-14-8-13-30-6-3;1-5(2,3)4/h5,7,9-10,17,20,22,24H,2,4,6,8,11-16,18H2,1,3H3;(H2,1,2,3,4)/t20-,22?,24-;/m1./s1
• InChIKey: TYVHTQFNBGUUIL-REOPMXGXSA-N
• XLogP: 3.88
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid?

The IUPAC name of 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid (CID 70430476) is 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid.

What is the SMILES notation for 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid?

The canonical SMILES for 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid is C=CCN1C[C@H](C(=O)OCCCOCC)CC2c3cccc4c3c(cn4CCC)C[C@H]21.O=S(=O)(O)O.

What is the InChIKey of 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid?

The InChIKey is TYVHTQFNBGUUIL-REOPMXGXSA-N. The full InChI is InChI=1S/C26H36N2O3.H2O4S/c1-4-11-27-17-19-16-24-22(21-9-7-10-23(27)25(19)21)15-20(18-28(24)12-5-2)26(29)31-14-8-13-30-6-3;1-5(2,3)4/h5,7,9-10,17,20,22,24H,2,4,6,8,11-16,18H2,1,3H3;(H2,1,2,3,4)/t20-,22?,24-;/m1./s1.

What are the key properties of 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid?

3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid has a molecular weight of 522.66 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxypropyl (6aR,9R)-7-prop-2-enyl-4-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate;sulfuric acid is sourced from PubChem (CID 70430476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).