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

C26H23Cl2N3O3 — CID 18412242

IUPAC3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C26H23Cl2N3O3/c27-18-8-9-21(28)17(13-18)16-31-23-6-2-1-5-19(23)20-14-22(29-15-24(20)31)26(33)34-12-4-11-30-10-3-7-25(30)32/h1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2
InChIKeyIUGIYZBQKXVSDO-UHFFFAOYSA-N
MW496.39 g/mol
LogP5.71
Rot. Bonds7

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

3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 18412242) has the molecular formula C26H23Cl2N3O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID18412242
Molecular FormulaC26H23Cl2N3O3
Molecular Weight496.39 g/mol
Exact Mass495.11
IUPAC Name3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESO=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C26H23Cl2N3O3/c27-18-8-9-21(28)17(13-18)16-31-23-6-2-1-5-19(23)20-14-22(29-15-24(20)31)26(33)34-12-4-11-30-10-3-7-25(30)32/h1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2
InChIKeyIUGIYZBQKXVSDO-UHFFFAOYSA-N
XLogP5.71
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 18412242) is 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is O=C(OCCCN1CCCC1=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is IUGIYZBQKXVSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N3O3/c27-18-8-9-21(28)17(13-18)16-31-23-6-2-1-5-19(23)20-14-22(29-15-24(20)31)26(33)34-12-4-11-30-10-3-7-25(30)32/h1-2,5-6,8-9,13-15H,3-4,7,10-12,16H2.
What are the key properties of 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 496.39 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopyrrolidin-1-yl)propyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 18412242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).