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

C22H21N3O2 — CID 38054888

IUPAC(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c26-21-12-20(22(27)25(21)13-15-6-2-1-3-7-15)24-11-10-17-16-8-4-5-9-18(16)23-19(17)14-24/h1-9,20,23H,10-14H2/t20-/m1/s1
InChIKeyYCYHVDGHJIQNDH-HXUWFJFHSA-N
MW359.43 g/mol
LogP2.85
Rot. Bonds3

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

(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 38054888) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID38054888
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C22H21N3O2/c26-21-12-20(22(27)25(21)13-15-6-2-1-3-7-15)24-11-10-17-16-8-4-5-9-18(16)23-19(17)14-24/h1-9,20,23H,10-14H2/t20-/m1/s1
InChIKeyYCYHVDGHJIQNDH-HXUWFJFHSA-N
XLogP2.85
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.85
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

(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
(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
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43833051
(3S)-1-benzyl-3-[4-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 51620013
(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-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054864
(3S)-1-(2-methoxyphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300235
(3S)-1-(2-nitrophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465916
(8S)-6-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6953778

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 38054888) is (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCc3c([nH]c4ccccc34)C2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is YCYHVDGHJIQNDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-21-12-20(22(27)25(21)13-15-6-2-1-3-7-15)24-11-10-17-16-8-4-5-9-18(16)23-19(17)14-24/h1-9,20,23H,10-14H2/t20-/m1/s1.
What are the key properties of (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
(3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 359.43 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 38054888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).