2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O5 — CID 155840048

About 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)

2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840048) has the molecular formula C21H28F6N2O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155840048
• Molecular Formula: C21H28F6N2O5
• Molecular Weight: 502.45 g/mol
• Exact Mass: 502.19
• IUPAC Name: 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(CCO)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H26N2O.2C2HF3O2/c1-12(2)18(3)17-14-7-5-4-6-13(14)15-10-19(8-9-20)11-16(15)17;2*3-2(4,5)1(6)7/h4-7,12,15-17,20H,8-11H2,1-3H3;2*(H,6,7)/t15-,16-,17-;;/m0../s1
• InChIKey: NHYHZIXIHCLWDO-ZQGHYHNTSA-N
• XLogP: 3.36
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) (CID 155840048) is 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)[C@H]1c2ccccc2[C@@H]2CN(CCO)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NHYHZIXIHCLWDO-ZQGHYHNTSA-N. The full InChI is InChI=1S/C17H26N2O.2C2HF3O2/c1-12(2)18(3)17-14-7-5-4-6-13(14)15-10-19(8-9-20)11-16(15)17;2*3-2(4,5)1(6)7/h4-7,12,15-17,20H,8-11H2,1-3H3;2*(H,6,7)/t15-,16-,17-;;/m0../s1.

What are the key properties of 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)?

2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.45 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).