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

C21H18ClN3O2 — CID 38054808

IUPAC(3S)-1-(4-chlorophenyl)-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)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-16-15-3-1-2-4-17(15)23-18(16)12-24/h1-8,19,23H,9-12H2/t19-/m0/s1
InChIKeyRKAHIWXEFVCMRV-IBGZPJMESA-N
MW379.85 g/mol
LogP3.51
Rot. Bonds2

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

(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 38054808) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID38054808
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name(3S)-1-(4-chlorophenyl)-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)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-16-15-3-1-2-4-17(15)23-18(16)12-24/h1-8,19,23H,9-12H2/t19-/m0/s1
InChIKeyRKAHIWXEFVCMRV-IBGZPJMESA-N
XLogP3.51
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.51
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 (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 38054808) is (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-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)N1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is RKAHIWXEFVCMRV-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-13-5-7-14(8-6-13)25-20(26)11-19(21(25)27)24-10-9-16-15-3-1-2-4-17(15)23-18(16)12-24/h1-8,19,23H,9-12H2/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 379.85 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 38054808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).