3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol

C27H34F3N3O3 — CID 175892785

About 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol

3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (PubChem CID 175892785) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• PubChem CID: 175892785
• Molecular Formula: C27H34F3N3O3
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.26
• IUPAC Name: 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C27H34F3N3O3/c1-18(35-4)24-20(6-5-9-31-24)25-22(15-26(2,3)17-34)21-14-19(32-10-12-36-13-11-32)7-8-23(21)33(25)16-27(28,29)30/h5-9,14,18,34H,10-13,15-17H2,1-4H3/t18-/m0/s1
• InChIKey: IRRQRHIRYVZDLF-SFHVURJKSA-N
• XLogP: 5.37
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The IUPAC name of 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol (CID 175892785) is 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol.

What is the SMILES notation for 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The canonical SMILES for 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(N3CCOCC3)ccc2n1CC(F)(F)F.

What is the InChIKey of 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

The InChIKey is IRRQRHIRYVZDLF-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c1-18(35-4)24-20(6-5-9-31-24)25-22(15-26(2,3)17-34)21-14-19(32-10-12-36-13-11-32)7-8-23(21)33(25)16-27(28,29)30/h5-9,14,18,34H,10-13,15-17H2,1-4H3/t18-/m0/s1.

What are the key properties of 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol?

3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 505.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 175892785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).