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

C18H16Cl2N2O3 — CID 21255240

IUPACpropan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)OC(C)C)C(=O)NC2
InChIInChI=1S/C18H16Cl2N2O3/c1-8(2)25-18(24)13-9(3)22-12-7-21-17(23)15(12)14(13)10-5-4-6-11(19)16(10)20/h4-6,8H,7H2,1-3H3,(H,21,23)
InChIKeyWXPDAEVDWGOTJY-UHFFFAOYSA-N
MW379.24 g/mol
LogP4.17
Rot. Bonds3

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

propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (PubChem CID 21255240) has the molecular formula C18H16Cl2N2O3 and a molecular weight of 379.24 g/mol. Its IUPAC name is propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
PubChem CID21255240
Molecular FormulaC18H16Cl2N2O3
Molecular Weight379.24 g/mol
Exact Mass378.05
IUPAC Namepropan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
SMILESCc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)OC(C)C)C(=O)NC2
InChIInChI=1S/C18H16Cl2N2O3/c1-8(2)25-18(24)13-9(3)22-12-7-21-17(23)15(12)14(13)10-5-4-6-11(19)16(10)20/h4-6,8H,7H2,1-3H3,(H,21,23)
InChIKeyWXPDAEVDWGOTJY-UHFFFAOYSA-N
XLogP4.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 54.17
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-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate (CID 21255240) is propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is Cc1nc2c(c(-c3cccc(Cl)c3Cl)c1C(=O)OC(C)C)C(=O)NC2.
What is the InChIKey of propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is WXPDAEVDWGOTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O3/c1-8(2)25-18(24)13-9(3)22-12-7-21-17(23)15(12)14(13)10-5-4-6-11(19)16(10)20/h4-6,8H,7H2,1-3H3,(H,21,23).
What are the key properties of propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate?
propan-2-yl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 379.24 g/mol, XLogP of 4.17, 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-(2,3-dichlorophenyl)-2-methyl-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 21255240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).