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

C23H20F3N3O4 — CID 93232871

IUPAC(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O)C3
InChIInChI=1S/C23H20F3N3O4/c1-32-14-5-6-18-17(10-14)16-7-8-28(12-19(16)27-18)20-11-21(30)29(22(20)31)13-3-2-4-15(9-13)33-23(24,25)26/h2-6,9-10,20,27H,7-8,11-12H2,1H3/t20-/m1/s1
InChIKeyMDTHAVOXYVEOGQ-HXUWFJFHSA-N
MW459.42 g/mol
LogP3.77
Rot. Bonds4

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

(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione (PubChem CID 93232871) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
PubChem CID93232871
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O)C3
InChIInChI=1S/C23H20F3N3O4/c1-32-14-5-6-18-17(10-14)16-7-8-28(12-19(16)27-18)20-11-21(30)29(22(20)31)13-3-2-4-15(9-13)33-23(24,25)26/h2-6,9-10,20,27H,7-8,11-12H2,1H3/t20-/m1/s1
InChIKeyMDTHAVOXYVEOGQ-HXUWFJFHSA-N
XLogP3.77
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 43865605
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
1-(1,3-benzodioxol-5-yl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865620
1-(2,5-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865624
(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722573
1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865630
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
(3S)-1-(3-methoxyphenyl)-3-[4-[(3S)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1035139
(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
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3R)-3-(6-methoxy-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 (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is COc1ccc2[nH]c3c(c2c1)CCN([C@@H]1CC(=O)N(c2cccc(OC(F)(F)F)c2)C1=O)C3.
What is the InChIKey of (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
The InChIKey is MDTHAVOXYVEOGQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-32-14-5-6-18-17(10-14)16-7-8-28(12-19(16)27-18)20-11-21(30)29(22(20)31)13-3-2-4-15(9-13)33-23(24,25)26/h2-6,9-10,20,27H,7-8,11-12H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione?
(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione has a molecular weight of 459.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 93232871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).