2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile

C20H17N5O2 — CID 658197

IUPAC2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile
SMILESCOc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C20H17N5O2/c1-26-16-8-7-12(9-17(16)27-2)11-25-19(22)13(10-21)18-20(25)24-15-6-4-3-5-14(15)23-18/h3-9H,11,22H2,1-2H3
InChIKeyJLJMUHMSSNLOPB-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.10
Rot. Bonds4

About 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile

2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile (PubChem CID 658197) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile
PubChem CID658197
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile
SMILESCOc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
InChIInChI=1S/C20H17N5O2/c1-26-16-8-7-12(9-17(16)27-2)11-25-19(22)13(10-21)18-20(25)24-15-6-4-3-5-14(15)23-18/h3-9H,11,22H2,1-2H3
InChIKeyJLJMUHMSSNLOPB-UHFFFAOYSA-N
XLogP3.10
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile?
The IUPAC name of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile (CID 658197) is 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile?
The canonical SMILES for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile is COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC.
What is the InChIKey of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile?
The InChIKey is JLJMUHMSSNLOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-26-16-8-7-12(9-17(16)27-2)11-25-19(22)13(10-21)18-20(25)24-15-6-4-3-5-14(15)23-18/h3-9H,11,22H2,1-2H3.
What are the key properties of 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile?
2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile has a molecular weight of 359.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3,4-dimethoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carbonitrile is sourced from PubChem (CID 658197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).