[2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C30H34N2O4 — CID 70429961

About [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

[2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 70429961) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

• Compound Name: [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• PubChem CID: 70429961
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
• SMILES: CCCN1C[C@H](C(=O)OCC(=O)c2cccc(O)c2)C[C@@H]2c3cccc4c3c(cn4CC3CC3)C[C@H]21
• InChI: InChI=1S/C30H34N2O4/c1-2-11-31-17-22(30(35)36-18-28(34)20-5-3-6-23(33)12-20)13-25-24-7-4-8-26-29(24)21(14-27(25)31)16-32(26)15-19-9-10-19/h3-8,12,16,19,22,25,27,33H,2,9-11,13-15,17-18H2,1H3/t22-,25-,27-/m1/s1
• InChIKey: DZXNWSVAYJZIIM-AVPJRLCVSA-N
• XLogP: 4.92
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The IUPAC name of [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 70429961) is [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

What is the SMILES notation for [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The canonical SMILES for [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CCCN1C[C@H](C(=O)OCC(=O)c2cccc(O)c2)C[C@@H]2c3cccc4c3c(cn4CC3CC3)C[C@H]21.

What is the InChIKey of [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

The InChIKey is DZXNWSVAYJZIIM-AVPJRLCVSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-2-11-31-17-22(30(35)36-18-28(34)20-5-3-6-23(33)12-20)13-25-24-7-4-8-26-29(24)21(14-27(25)31)16-32(26)15-19-9-10-19/h3-8,12,16,19,22,25,27,33H,2,9-11,13-15,17-18H2,1H3/t22-,25-,27-/m1/s1.

What are the key properties of [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?

[2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-hydroxyphenyl)-2-oxoethyl] (6aR,9R,10aR)-4-(cyclopropylmethyl)-7-propyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 70429961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).