[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate

C60H78N6O6 — CID 91036582

About [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate

[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate (PubChem CID 91036582) has the molecular formula C60H78N6O6 and a molecular weight of 979.32 g/mol. Its IUPAC name is [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
• PubChem CID: 91036582
• Molecular Formula: C60H78N6O6
• Molecular Weight: 979.32 g/mol
• Exact Mass: 978.60
• IUPAC Name: [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate
• SMILES: CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/3C20H26N2O2/c3*1-3-7-22-11-14(12-24-13(2)23)8-17-16-5-4-6-18-20(16)15(10-21-18)9-19(17)22/h3*4-6,10,14,17,19,21H,3,7-9,11-12H2,1-2H3/t3*14-,17-,19-/m111/s1
• InChIKey: BAXCEYWFXJDNNB-OBWIXOCXSA-N
• XLogP: 10.41
• TPSA: 135.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.32
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?

The IUPAC name of [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate (CID 91036582) is [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate.

What is the SMILES notation for [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?

The canonical SMILES for [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate is CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](COC(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?

The InChIKey is BAXCEYWFXJDNNB-OBWIXOCXSA-N. The full InChI is InChI=1S/3C20H26N2O2/c3*1-3-7-22-11-14(12-24-13(2)23)8-17-16-5-4-6-18-20(16)15(10-21-18)9-19(17)22/h3*4-6,10,14,17,19,21H,3,7-9,11-12H2,1-2H3/t3*14-,17-,19-/m111/s1.

What are the key properties of [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate?

[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate has a molecular weight of 979.32 g/mol, XLogP of 10.41, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl acetate is sourced from PubChem (CID 91036582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).