1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone

C76H96N8O4 — CID 91141061

About 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone

1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone (PubChem CID 91141061) has the molecular formula C76H96N8O4 and a molecular weight of 1185.66 g/mol. Its IUPAC name is 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone
• PubChem CID: 91141061
• Molecular Formula: C76H96N8O4
• Molecular Weight: 1185.66 g/mol
• Exact Mass: 1184.76
• IUPAC Name: 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone
• SMILES: CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
• InChI: InChI=1S/4C19H24N2O/c4*1-3-7-21-11-14(12(2)22)8-16-15-5-4-6-17-19(15)13(10-20-17)9-18(16)21/h4*4-6,10,14,16,18,20H,3,7-9,11H2,1-2H3/t4*14-,16-,18-/m1111/s1
• InChIKey: LLTBHTWARKTMDJ-AOJMASIASA-N
• XLogP: 13.99
• TPSA: 144.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.66
LogP ≤ 5	13.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone?

The IUPAC name of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone (CID 91141061) is 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone.

What is the SMILES notation for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone?

The canonical SMILES for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone is CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CCCN1C[C@H](C(C)=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.

What is the InChIKey of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone?

The InChIKey is LLTBHTWARKTMDJ-AOJMASIASA-N. The full InChI is InChI=1S/4C19H24N2O/c4*1-3-7-21-11-14(12(2)22)8-16-15-5-4-6-17-19(15)13(10-20-17)9-18(16)21/h4*4-6,10,14,16,18,20H,3,7-9,11H2,1-2H3/t4*14-,16-,18-/m1111/s1.

What are the key properties of 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone?

1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone has a molecular weight of 1185.66 g/mol, XLogP of 13.99, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,9R,10aR)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]ethanone is sourced from PubChem (CID 91141061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).