9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate

C27H24BrCl2N3O3 — CID 160987325

IUPAC9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate
SMILESCCN1Cc2nc3ccc(C)cc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccc(C)cc2c1Cl
InChIInChI=1S/C14H13ClN2O.C13H11BrClNO2/c1-3-17-7-11-12(14(17)18)13(15)9-6-8(2)4-5-10(9)16-11;1-7-3-4-9-8(5-7)12(15)11(13(17)18-2)10(6-14)16-9/h4-6H,3,7H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyTUDNWXHADRFYPT-UHFFFAOYSA-N
MW589.32 g/mol
LogP7.05
Rot. Bonds3

About 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate

9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate (PubChem CID 160987325) has the molecular formula C27H24BrCl2N3O3 and a molecular weight of 589.32 g/mol. Its IUPAC name is 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate
PubChem CID160987325
Molecular FormulaC27H24BrCl2N3O3
Molecular Weight589.32 g/mol
Exact Mass587.04
IUPAC Name9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate
SMILESCCN1Cc2nc3ccc(C)cc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccc(C)cc2c1Cl
InChIInChI=1S/C14H13ClN2O.C13H11BrClNO2/c1-3-17-7-11-12(14(17)18)13(15)9-6-8(2)4-5-10(9)16-11;1-7-3-4-9-8(5-7)12(15)11(13(17)18-2)10(6-14)16-9/h4-6H,3,7H2,1-2H3;3-5H,6H2,1-2H3
InChIKeyTUDNWXHADRFYPT-UHFFFAOYSA-N
XLogP7.05
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.32
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate?
The IUPAC name of 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate (CID 160987325) is 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate.
What is the SMILES notation for 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate?
The canonical SMILES for 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate is CCN1Cc2nc3ccc(C)cc3c(Cl)c2C1=O.COC(=O)c1c(CBr)nc2ccc(C)cc2c1Cl.
What is the InChIKey of 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate?
The InChIKey is TUDNWXHADRFYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O.C13H11BrClNO2/c1-3-17-7-11-12(14(17)18)13(15)9-6-8(2)4-5-10(9)16-11;1-7-3-4-9-8(5-7)12(15)11(13(17)18-2)10(6-14)16-9/h4-6H,3,7H2,1-2H3;3-5H,6H2,1-2H3.
What are the key properties of 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate?
9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate has a molecular weight of 589.32 g/mol, XLogP of 7.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-ethyl-7-methyl-3H-pyrrolo[3,4-b]quinolin-1-one;methyl 2-(bromomethyl)-4-chloro-6-methylquinoline-3-carboxylate is sourced from PubChem (CID 160987325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).