methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C25H22N4O3 — CID 147012999

IUPACmethyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4C)c3)ccnc2[nH]1
InChIInChI=1S/C25H22N4O3/c1-15-10-18(29-9-3-4-23(29)30)5-6-19(15)16-11-17(14-26-13-16)20-7-8-27-24-21(20)12-22(28-24)25(31)32-2/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyAUFSJBHIRVZTFP-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.51
Rot. Bonds4

About methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 147012999) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID147012999
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Namemethyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4C)c3)ccnc2[nH]1
InChIInChI=1S/C25H22N4O3/c1-15-10-18(29-9-3-4-23(29)30)5-6-19(15)16-11-17(14-26-13-16)20-7-8-27-24-21(20)12-22(28-24)25(31)32-2/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28)
InChIKeyAUFSJBHIRVZTFP-UHFFFAOYSA-N
XLogP4.51
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 147012999) is methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2c(-c3cncc(-c4ccc(N5CCCC5=O)cc4C)c3)ccnc2[nH]1.
What is the InChIKey of methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is AUFSJBHIRVZTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-15-10-18(29-9-3-4-23(29)30)5-6-19(15)16-11-17(14-26-13-16)20-7-8-27-24-21(20)12-22(28-24)25(31)32-2/h5-8,10-14H,3-4,9H2,1-2H3,(H,27,28).
What are the key properties of methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 147012999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).