1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

C21H17Cl2N3O2 — CID 43865630

IUPAC1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3c([nH]c4ccc(Cl)cc34)C2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N3O2/c22-12-2-1-3-14(8-12)26-20(27)10-19(21(26)28)25-7-6-15-16-9-13(23)4-5-17(16)24-18(15)11-25/h1-5,8-9,19,24H,6-7,10-11H2
InChIKeyFVMCHGIBIKJKCL-UHFFFAOYSA-N
MW414.29 g/mol
LogP4.16
Rot. Bonds2

About 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione

1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (PubChem CID 43865630) has the molecular formula C21H17Cl2N3O2 and a molecular weight of 414.29 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
PubChem CID43865630
Molecular FormulaC21H17Cl2N3O2
Molecular Weight414.29 g/mol
Exact Mass413.07
IUPAC Name1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(N2CCc3c([nH]c4ccc(Cl)cc34)C2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C21H17Cl2N3O2/c22-12-2-1-3-14(8-12)26-20(27)10-19(21(26)28)25-7-6-15-16-9-13(23)4-5-17(16)24-18(15)11-25/h1-5,8-9,19,24H,6-7,10-11H2
InChIKeyFVMCHGIBIKJKCL-UHFFFAOYSA-N
XLogP4.16
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 54.16
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

(3S)-1-(4-chlorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054808
(3S)-1-(3-chloro-4-fluorophenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 38054864
(3R)-1-phenyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 30465890
(3R)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 93232871
3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 43865605
(3R)-1-(4-methoxyphenyl)-3-(6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51722552
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 98300239
(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-(4-propan-2-ylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 51897331
1-(4-methylphenyl)-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione
CID 43832992
1-(3-chlorophenyl)-3-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 3091910

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione (CID 43865630) is 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is O=C1CC(N2CCc3c([nH]c4ccc(Cl)cc34)C2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
The InChIKey is FVMCHGIBIKJKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O2/c22-12-2-1-3-14(8-12)26-20(27)10-19(21(26)28)25-7-6-15-16-9-13(23)4-5-17(16)24-18(15)11-25/h1-5,8-9,19,24H,6-7,10-11H2.
What are the key properties of 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione?
1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione has a molecular weight of 414.29 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 43865630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).