3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

C22H18F3N3O3 — CID 43865605

IUPAC3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-14-5-3-4-13(10-14)28-20(29)11-19(21(28)30)27-9-8-16-15-6-1-2-7-17(15)26-18(16)12-27/h1-7,10,19,26H,8-9,11-12H2
InChIKeyGYUKWEDKQGCWLF-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.76
Rot. Bonds3

About 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 43865605) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID43865605
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)31-14-5-3-4-13(10-14)28-20(29)11-19(21(28)30)27-9-8-16-15-6-1-2-7-17(15)26-18(16)12-27/h1-7,10,19,26H,8-9,11-12H2
InChIKeyGYUKWEDKQGCWLF-UHFFFAOYSA-N
XLogP3.76
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 93232871
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300239
(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054864
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
(3S)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054850
(3R)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98211159
(3S)-1-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331
1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865630
1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (CID 43865605) is 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is O=C1CC(N2CCc3c([nH]c4ccccc34)C2)C(=O)N1c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is GYUKWEDKQGCWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)31-14-5-3-4-13(10-14)28-20(29)11-19(21(28)30)27-9-8-16-15-6-1-2-7-17(15)26-18(16)12-27/h1-7,10,19,26H,8-9,11-12H2.
What are the key properties of 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 429.40 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 43865605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).