(2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)
C48H42F9N9O3 — CID 159984979
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)
SMILESFC(F)(F)c1ccc2c(n1)[nH]c1ccc([C@H]3CNCCO3)cc12.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1
InChIInChI=1S/3C16H14F3N3O/c17-16(18,19)14-4-2-10-11-7-9(13-8-20-5-6-23-13)1-3-12(11)21-15(10)22-14;2*17-16(18,19)10-6-12-11-5-9(14-8-20-3-4-23-14)1-2-13(11)22-15(12)21-7-10/h1-4,7,13,20H,5-6,8H2,(H,21,22);2*1-2,5-7,14,20H,3-4,8H2,(H,21,22)/t13-;2*14-/m100/s1
InChIKeyOGFJUTJVNRTKJY-RQTBGDMOSA-N
MW963.91 g/mol
LogP10.19
Rot. Bonds3
About (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)
(2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) (PubChem CID 159984979) has the molecular formula C48H42F9N9O3 and a molecular weight of 963.91 g/mol. Its IUPAC name is (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine).
Molecular Properties
| Compound Name | (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) |
|---|---|
| PubChem CID | 159984979 |
| Molecular Formula | C48H42F9N9O3 |
| Molecular Weight | 963.91 g/mol |
| Exact Mass | 963.33 |
| IUPAC Name | (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) |
| SMILES | FC(F)(F)c1ccc2c(n1)[nH]c1ccc([C@H]3CNCCO3)cc12.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1 |
| InChI | InChI=1S/3C16H14F3N3O/c17-16(18,19)14-4-2-10-11-7-9(13-8-20-5-6-23-13)1-3-12(11)21-15(10)22-14;2*17-16(18,19)10-6-12-11-5-9(14-8-20-3-4-23-14)1-2-13(11)22-15(12)21-7-10/h1-4,7,13,20H,5-6,8H2,(H,21,22);2*1-2,5-7,14,20H,3-4,8H2,(H,21,22)/t13-;2*14-/m100/s1 |
| InChIKey | OGFJUTJVNRTKJY-RQTBGDMOSA-N |
| XLogP | 10.19 |
| TPSA | 149.82 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 69 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 963.91 |
| LogP ≤ 5 | 10.19 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)?
The IUPAC name of (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) (CID 159984979) is (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine).
What is the SMILES notation for (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)?
The canonical SMILES for (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) is FC(F)(F)c1ccc2c(n1)[nH]c1ccc([C@H]3CNCCO3)cc12.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1.FC(F)(F)c1cnc2[nH]c3ccc([C@@H]4CNCCO4)cc3c2c1.
What is the InChIKey of (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)?
The InChIKey is OGFJUTJVNRTKJY-RQTBGDMOSA-N. The full InChI is InChI=1S/3C16H14F3N3O/c17-16(18,19)14-4-2-10-11-7-9(13-8-20-5-6-23-13)1-3-12(11)21-15(10)22-14;2*17-16(18,19)10-6-12-11-5-9(14-8-20-3-4-23-14)1-2-13(11)22-15(12)21-7-10/h1-4,7,13,20H,5-6,8H2,(H,21,22);2*1-2,5-7,14,20H,3-4,8H2,(H,21,22)/t13-;2*14-/m100/s1.
What are the key properties of (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine)?
(2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) has a molecular weight of 963.91 g/mol, XLogP of 10.19, 3 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine;bis((2R)-2-[3-(trifluoromethyl)-9H-pyrido[2,3-b]indol-6-yl]morpholine) is sourced from PubChem (CID 159984979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159984979 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.