propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

C18H17ClN2O3 — CID 21255218

IUPACpropan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)c1C(=O)OC(C)C)C(=O)NC2
InChIInChI=1S/C18H17ClN2O3/c1-9(2)24-18(23)14-10(3)21-13-8-20-17(22)16(13)15(14)11-4-6-12(19)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,22)
InChIKeyDNILRHHVBMDBSR-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.52
Rot. Bonds3

About propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate

propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 21255218) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID21255218
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namepropan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCc1nc2c(c(-c3ccc(Cl)cc3)c1C(=O)OC(C)C)C(=O)NC2
InChIInChI=1S/C18H17ClN2O3/c1-9(2)24-18(23)14-10(3)21-13-8-20-17(22)16(13)15(14)11-4-6-12(19)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,22)
InChIKeyDNILRHHVBMDBSR-UHFFFAOYSA-N
XLogP3.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 21255218) is propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is Cc1nc2c(c(-c3ccc(Cl)cc3)c1C(=O)OC(C)C)C(=O)NC2.
What is the InChIKey of propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is DNILRHHVBMDBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-9(2)24-18(23)14-10(3)21-13-8-20-17(22)16(13)15(14)11-4-6-12(19)7-5-11/h4-7,9H,8H2,1-3H3,(H,20,22).
What are the key properties of propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-chlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 21255218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).