3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

C23H19ClF3N3O3 — CID 66501698

IUPAC3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCC1c2[nH]c3ccc(Cl)cc3c2CCN1C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H19ClF3N3O3/c1-12-21-16(17-10-13(24)2-7-18(17)28-21)8-9-29(12)19-11-20(31)30(22(19)32)14-3-5-15(6-4-14)33-23(25,26)27/h2-7,10,12,19,28H,8-9,11H2,1H3
InChIKeyCZUDTQVNLAMFNF-UHFFFAOYSA-N
MW477.87 g/mol
LogP4.97
Rot. Bonds3

About 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione

3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 66501698) has the molecular formula C23H19ClF3N3O3 and a molecular weight of 477.87 g/mol. Its IUPAC name is 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID66501698
Molecular FormulaC23H19ClF3N3O3
Molecular Weight477.87 g/mol
Exact Mass477.11
IUPAC Name3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCC1c2[nH]c3ccc(Cl)cc3c2CCN1C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C23H19ClF3N3O3/c1-12-21-16(17-10-13(24)2-7-18(17)28-21)8-9-29(12)19-11-20(31)30(22(19)32)14-3-5-15(6-4-14)33-23(25,26)27/h2-7,10,12,19,28H,8-9,11H2,1H3
InChIKeyCZUDTQVNLAMFNF-UHFFFAOYSA-N
XLogP4.97
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.87
LogP ≤ 54.97
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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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (CID 66501698) is 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is CC1c2[nH]c3ccc(Cl)cc3c2CCN1C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is CZUDTQVNLAMFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N3O3/c1-12-21-16(17-10-13(24)2-7-18(17)28-21)8-9-29(12)19-11-20(31)30(22(19)32)14-3-5-15(6-4-14)33-23(25,26)27/h2-7,10,12,19,28H,8-9,11H2,1H3.
What are the key properties of 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 477.87 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 66501698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).