3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

C25H21N5O3S — CID 1390612

IUPAC3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C25H21N5O3S/c1-15-10-11-16(2)21(12-15)34(32,33)23-22-25(29-20-9-4-3-8-19(20)28-22)30(24(23)26)27-14-17-6-5-7-18(31)13-17/h3-14,31H,26H2,1-2H3
InChIKeyDFYROCGCJKEHOI-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.20
Rot. Bonds4

About 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol

3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol (PubChem CID 1390612) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
PubChem CID1390612
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol
SMILESCc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc23)c1
InChIInChI=1S/C25H21N5O3S/c1-15-10-11-16(2)21(12-15)34(32,33)23-22-25(29-20-9-4-3-8-19(20)28-22)30(24(23)26)27-14-17-6-5-7-18(31)13-17/h3-14,31H,26H2,1-2H3
InChIKeyDFYROCGCJKEHOI-UHFFFAOYSA-N
XLogP4.20
TPSA123.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The IUPAC name of 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol (CID 1390612) is 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The canonical SMILES for 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is Cc1ccc(C)c(S(=O)(=O)c2c(N)n(N=Cc3cccc(O)c3)c3nc4ccccc4nc23)c1.
What is the InChIKey of 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
The InChIKey is DFYROCGCJKEHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-15-10-11-16(2)21(12-15)34(32,33)23-22-25(29-20-9-4-3-8-19(20)28-22)30(24(23)26)27-14-17-6-5-7-18(31)13-17/h3-14,31H,26H2,1-2H3.
What are the key properties of 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol?
3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol has a molecular weight of 471.54 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-(2,5-dimethylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 1390612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).