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

C24H25N3O5 — CID 51722573

IUPAC(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(OC)cc45)C3)C2=O)c(OC)c1
InChIInChI=1S/C24H25N3O5/c1-30-14-4-6-18-17(10-14)16-8-9-26(13-19(16)25-18)21-12-23(28)27(24(21)29)20-7-5-15(31-2)11-22(20)32-3/h4-7,10-11,21,25H,8-9,12-13H2,1-3H3/t21-/m0/s1
InChIKeyJPTJNPBUCICDGR-NRFANRHFSA-N
MW435.48 g/mol
LogP2.88
Rot. Bonds5

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

(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 51722573) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID51722573
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(OC)cc45)C3)C2=O)c(OC)c1
InChIInChI=1S/C24H25N3O5/c1-30-14-4-6-18-17(10-14)16-8-9-26(13-19(16)25-18)21-12-23(28)27(24(21)29)20-7-5-15(31-2)11-22(20)32-3/h4-7,10-11,21,25H,8-9,12-13H2,1-3H3/t21-/m0/s1
InChIKeyJPTJNPBUCICDGR-NRFANRHFSA-N
XLogP2.88
TPSA84.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2,5-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43865624
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
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
(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
(3S)-1-(2,4-dimethoxyphenyl)-3-[(4R)-4-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]pyrrolidine-2,5-dione
CID 99993078
1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051
(1R)-6,19-dimethoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16(21),17,19-heptaene
CID 137467201
(3R)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98211159
(3S)-1-(2-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054850
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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (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) is (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is COc1ccc(N2C(=O)C[C@H](N3CCc4c([nH]c5ccc(OC)cc45)C3)C2=O)c(OC)c1.
What is the InChIKey of (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is JPTJNPBUCICDGR-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-30-14-4-6-18-17(10-14)16-8-9-26(13-19(16)25-18)21-12-23(28)27(24(21)29)20-7-5-15(31-2)11-22(20)32-3/h4-7,10-11,21,25H,8-9,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
(3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 435.48 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51722573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).