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

C26H21Cl2N3O3 — CID 22888320

IUPAC2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESC=C1CCC(=O)N1CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C26H21Cl2N3O3/c1-16-6-9-25(32)30(16)10-11-34-26(33)22-13-20-19-4-2-3-5-23(19)31(24(20)14-29-22)15-17-12-18(27)7-8-21(17)28/h2-5,7-8,12-14H,1,6,9-11,15H2
InChIKeyQXOPUICOWJSIFC-UHFFFAOYSA-N
MW494.38 g/mol
LogP5.84
Rot. Bonds6

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

2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 22888320) has the molecular formula C26H21Cl2N3O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Name2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID22888320
Molecular FormulaC26H21Cl2N3O3
Molecular Weight494.38 g/mol
Exact Mass493.10
IUPAC Name2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESC=C1CCC(=O)N1CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1
InChIInChI=1S/C26H21Cl2N3O3/c1-16-6-9-25(32)30(16)10-11-34-26(33)22-13-20-19-4-2-3-5-23(19)31(24(20)14-29-22)15-17-12-18(27)7-8-21(17)28/h2-5,7-8,12-14H,1,6,9-11,15H2
InChIKeyQXOPUICOWJSIFC-UHFFFAOYSA-N
XLogP5.84
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.38
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 9-acetylpyrido[3,4-b]indole-3-carboxylate
CID 363114
methyl 1-[(6-chloro-3-pyridinyl)methyl]-1H-indole-2-carboxylate
CID 3742474
Ethyl 4-[(2-chlorophenyl)methyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438773
Ethyl 9-benzyl-beta-carboline-3-carboxylate
CID 13383905
Ethyl 9-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 16092377
ethyl 9-pentyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 56651696
Ethyl 9-[(4-chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 122187134
4-Ethyl-9-methyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 44319650
9-[(4-Chlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 122187137
Methyl 9-methyl-9H-beta-carboline-3-carboxylate
CID 12789149
Methyl 9-ethylpyrido[3,4-b]indole-3-carboxylate
CID 23112872
US10669268, Example 1.04
CID 118555857

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 22888320) is 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is C=C1CCC(=O)N1CCOC(=O)c1cc2c3ccccc3n(Cc3cc(Cl)ccc3Cl)c2cn1.
What is the InChIKey of 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is QXOPUICOWJSIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3/c1-16-6-9-25(32)30(16)10-11-34-26(33)22-13-20-19-4-2-3-5-23(19)31(24(20)14-29-22)15-17-12-18(27)7-8-21(17)28/h2-5,7-8,12-14H,1,6,9-11,15H2.
What are the key properties of 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 494.38 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidene-5-oxopyrrolidin-1-yl)ethyl 9-[(2,5-dichlorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 22888320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).