4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C21H14N4O2 — CID 155366990

IUPAC4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1N
InChIInChI=1S/C21H14N4O2/c22-10-14-11-24-21-18(19(14)23)17(12-25-21)20(26)13-6-8-16(9-7-13)27-15-4-2-1-3-5-15/h1-9,11-12H,(H3,23,24,25)
InChIKeyPPRWGOOFUSULKR-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.04
Rot. Bonds4

About 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 155366990) has the molecular formula C21H14N4O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID155366990
Molecular FormulaC21H14N4O2
Molecular Weight354.37 g/mol
Exact Mass354.11
IUPAC Name4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESN#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1N
InChIInChI=1S/C21H14N4O2/c22-10-14-11-24-21-18(19(14)23)17(12-25-21)20(26)13-6-8-16(9-7-13)27-15-4-2-1-3-5-15/h1-9,11-12H,(H3,23,24,25)
InChIKeyPPRWGOOFUSULKR-UHFFFAOYSA-N
XLogP4.04
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 155366990) is 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is N#Cc1cnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3)c2c1N.
What is the InChIKey of 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is PPRWGOOFUSULKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2/c22-10-14-11-24-21-18(19(14)23)17(12-25-21)20(26)13-6-8-16(9-7-13)27-15-4-2-1-3-5-15/h1-9,11-12H,(H3,23,24,25).
What are the key properties of 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 155366990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).