(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane

C43H54F6N6O4 — CID 160824550

About (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane (PubChem CID 160824550) has the molecular formula C43H54F6N6O4 and a molecular weight of 832.93 g/mol. Its IUPAC name is (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane.

Molecular Properties

• Compound Name: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane
• PubChem CID: 160824550
• Molecular Formula: C43H54F6N6O4
• Molecular Weight: 832.93 g/mol
• Exact Mass: 832.41
• IUPAC Name: (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane
• SMILES: C.CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1.CC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1
• InChI: InChI=1S/C21H26F3N3O2.C21H24F3N3O2.CH4/c2*1-3-14(11-28)25-20(29)13-7-16-15-5-4-6-17-19(15)12(8-18(16)26(2)9-13)10-27(17)21(22,23)24;/h4-6,10,13-14,16,18,28H,3,7-9,11H2,1-2H3,(H,25,29);4-7,10,13-14,18,28H,3,8-9,11H2,1-2H3,(H,25,29);1H4/t13-,14+,16?,18-;13-,14+,18-;/m11./s1
• InChIKey: SFZIBLXOWYUPML-PRUHVNMBSA-N
• XLogP: 6.48
• TPSA: 115.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.93
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane?

The IUPAC name of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane (CID 160824550) is (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane.

What is the SMILES notation for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane?

The canonical SMILES for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane is C.CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1.CC[C@@H](CO)NC(=O)[C@@H]1CC2c3cccc4c3c(cn4C(F)(F)F)C[C@H]2N(C)C1.

What is the InChIKey of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane?

The InChIKey is SFZIBLXOWYUPML-PRUHVNMBSA-N. The full InChI is InChI=1S/C21H26F3N3O2.C21H24F3N3O2.CH4/c2*1-3-14(11-28)25-20(29)13-7-16-15-5-4-6-17-19(15)12(8-18(16)26(2)9-13)10-27(17)21(22,23)24;/h4-6,10,13-14,16,18,28H,3,7-9,11H2,1-2H3,(H,25,29);4-7,10,13-14,18,28H,3,8-9,11H2,1-2H3,(H,25,29);1H4/t13-,14+,16?,18-;13-,14+,18-;/m11./s1.

What are the key properties of (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane?

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane has a molecular weight of 832.93 g/mol, XLogP of 6.48, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxamide;(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-(trifluoromethyl)-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide;methane is sourced from PubChem (CID 160824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).