4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C23H18N4O2 — CID 155367078

IUPAC4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2ncc(C#N)c(N)c12
InChIInChI=1S/C23H18N4O2/c1-13-8-17(29-16-6-4-3-5-7-16)9-14(2)19(13)22(28)18-12-27-23-20(18)21(25)15(10-24)11-26-23/h3-9,11-12H,1-2H3,(H3,25,26,27)
InChIKeyICXVMYUIXYILIB-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.66
Rot. Bonds4

About 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 155367078) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID155367078
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC Name4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2ncc(C#N)c(N)c12
InChIInChI=1S/C23H18N4O2/c1-13-8-17(29-16-6-4-3-5-7-16)9-14(2)19(13)22(28)18-12-27-23-20(18)21(25)15(10-24)11-26-23/h3-9,11-12H,1-2H3,(H3,25,26,27)
InChIKeyICXVMYUIXYILIB-UHFFFAOYSA-N
XLogP4.66
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 155367078) is 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is Cc1cc(Oc2ccccc2)cc(C)c1C(=O)c1c[nH]c2ncc(C#N)c(N)c12.
What is the InChIKey of 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is ICXVMYUIXYILIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-13-8-17(29-16-6-4-3-5-7-16)9-14(2)19(13)22(28)18-12-27-23-20(18)21(25)15(10-24)11-26-23/h3-9,11-12H,1-2H3,(H3,25,26,27).
What are the key properties of 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 382.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2,6-dimethyl-4-phenoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 155367078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).