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

C22H21N3O3 — CID 98300235

IUPAC(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C22H21N3O3/c1-28-20-9-5-4-8-18(20)25-21(26)12-19(22(25)27)24-11-10-15-14-6-2-3-7-16(14)23-17(15)13-24/h2-9,19,23H,10-13H2,1H3/t19-/m0/s1
InChIKeyYCUBEXORFBNLIE-IBGZPJMESA-N
MW375.43 g/mol
LogP2.87
Rot. Bonds3

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

(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 98300235) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID98300235
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCOc1ccccc1N1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C22H21N3O3/c1-28-20-9-5-4-8-18(20)25-21(26)12-19(22(25)27)24-11-10-15-14-6-2-3-7-16(14)23-17(15)13-24/h2-9,19,23H,10-13H2,1H3/t19-/m0/s1
InChIKeyYCUBEXORFBNLIE-IBGZPJMESA-N
XLogP2.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.87
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

1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051
(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-(2,4-dimethoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722573
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-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3S)-1-(2-nitrophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465916
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
13-(2-methoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 3704256
(3S)-1-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 98300235) is (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is COc1ccccc1N1C(=O)C[C@H](N2CCc3c([nH]c4ccccc34)C2)C1=O.
What is the InChIKey of (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is YCUBEXORFBNLIE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O3/c1-28-20-9-5-4-8-18(20)25-21(26)12-19(22(25)27)24-11-10-15-14-6-2-3-7-16(14)23-17(15)13-24/h2-9,19,23H,10-13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 375.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98300235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).