(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

C22H20ClN3O2 — CID 124774247

IUPAC(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClN3O2/c1-25-19(27)12-18(22(25)28)26-11-10-16-15-4-2-3-5-17(15)24-20(16)21(26)13-6-8-14(23)9-7-13/h2-9,18,21,24H,10-12H2,1H3/t18-,21+/m0/s1
InChIKeyXLPCOGPJUAAQEN-GHTZIAJQSA-N
MW393.87 g/mol
LogP3.53
Rot. Bonds2

About (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione

(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione (PubChem CID 124774247) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
PubChem CID124774247
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H20ClN3O2/c1-25-19(27)12-18(22(25)28)26-11-10-16-15-4-2-3-5-17(15)24-20(16)21(26)13-6-8-14(23)9-7-13/h2-9,18,21,24H,10-12H2,1H3/t18-,21+/m0/s1
InChIKeyXLPCOGPJUAAQEN-GHTZIAJQSA-N
XLogP3.53
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2R,9S)-2-(4-chlorophenyl)-7-ethyl-3,7,18-triazatetracyclo[9.7.0.03,9.012,17]octadeca-1(11),12,14,16-tetraene-4,8-dione
CID 155927941
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
(4-chlorophenyl)-(1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 5213345
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
(1R)-1-(4-chlorophenyl)-2-(2-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92889554
13-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 14661547
[1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-cyclobutylmethanone
CID 46359958
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
(10R,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962276
(10S,15S)-10-(4-fluorophenyl)-13-methyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
CID 6962277

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione (CID 124774247) is (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione is CN1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)[C@H]2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione?
The InChIKey is XLPCOGPJUAAQEN-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-25-19(27)12-18(22(25)28)26-11-10-16-15-4-2-3-5-17(15)24-20(16)21(26)13-6-8-14(23)9-7-13/h2-9,18,21,24H,10-12H2,1H3/t18-,21+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione?
(3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione has a molecular weight of 393.87 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 124774247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).