2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C25H19Cl2N3O4 — CID 18412231

IUPAC2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C25H19Cl2N3O4/c26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32/h1-6,11-13H,7-10,14H2
InChIKeyJQFMMDHUOGUCFL-UHFFFAOYSA-N
MW496.35 g/mol
LogP4.85
Rot. Bonds6

About 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412231) has the molecular formula C25H19Cl2N3O4 and a molecular weight of 496.35 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412231
Molecular FormulaC25H19Cl2N3O4
Molecular Weight496.35 g/mol
Exact Mass495.08
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C25H19Cl2N3O4/c26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32/h1-6,11-13H,7-10,14H2
InChIKeyJQFMMDHUOGUCFL-UHFFFAOYSA-N
XLogP4.85
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412231) is 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCN1C(=O)CCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is JQFMMDHUOGUCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4/c26-16-5-6-19(27)15(11-16)14-30-21-4-2-1-3-17(21)18-12-20(28-13-22(18)30)25(33)34-10-9-29-23(31)7-8-24(29)32/h1-6,11-13H,7-10,14H2.
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 496.35 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).