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

C22H21N3O2 — CID 43833051

IUPAC1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)CC(N2CCc3c([nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C22H21N3O2/c1-14-6-2-5-9-19(14)25-21(26)12-20(22(25)27)24-11-10-16-15-7-3-4-8-17(15)23-18(16)13-24/h2-9,20,23H,10-13H2,1H3
InChIKeyQNLUEHNAXOOSLV-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.17
Rot. Bonds2

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

1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 43833051) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID43833051
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESCc1ccccc1N1C(=O)CC(N2CCc3c([nH]c4ccccc34)C2)C1=O
InChIInChI=1S/C22H21N3O2/c1-14-6-2-5-9-19(14)25-21(26)12-20(22(25)27)24-11-10-16-15-7-3-4-8-17(15)23-18(16)13-24/h2-9,20,23H,10-13H2,1H3
InChIKeyQNLUEHNAXOOSLV-UHFFFAOYSA-N
XLogP3.17
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 43833051) is 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is Cc1ccccc1N1C(=O)CC(N2CCc3c([nH]c4ccccc34)C2)C1=O.
What is the InChIKey of 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is QNLUEHNAXOOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-14-6-2-5-9-19(14)25-21(26)12-20(22(25)27)24-11-10-16-15-7-3-4-8-17(15)23-18(16)13-24/h2-9,20,23H,10-13H2,1H3.
What are the key properties of 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
1-(2-methylphenyl)-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 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43833051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).