3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine

C27H22N6O2S — CID 2008824

IUPAC3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(N=Cc3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1C
InChIInChI=1S/C27H22N6O2S/c1-16-11-12-19(13-17(16)2)36(34,35)25-24-27(32-23-10-6-5-9-22(23)31-24)33(26(25)28)30-15-18-14-29-21-8-4-3-7-20(18)21/h3-15,29H,28H2,1-2H3
InChIKeyYZJOMMPZMGJCEG-UHFFFAOYSA-N
MW494.58 g/mol
LogP4.98
Rot. Bonds4

About 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine

3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine (PubChem CID 2008824) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
PubChem CID2008824
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine
SMILESCc1ccc(S(=O)(=O)c2c(N)n(N=Cc3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1C
InChIInChI=1S/C27H22N6O2S/c1-16-11-12-19(13-17(16)2)36(34,35)25-24-27(32-23-10-6-5-9-22(23)31-24)33(26(25)28)30-15-18-14-29-21-8-4-3-7-20(18)21/h3-15,29H,28H2,1-2H3
InChIKeyYZJOMMPZMGJCEG-UHFFFAOYSA-N
XLogP4.98
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The IUPAC name of 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine (CID 2008824) is 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine.
What is the SMILES notation for 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The canonical SMILES for 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine is Cc1ccc(S(=O)(=O)c2c(N)n(N=Cc3c[nH]c4ccccc34)c3nc4ccccc4nc23)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
The InChIKey is YZJOMMPZMGJCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c1-16-11-12-19(13-17(16)2)36(34,35)25-24-27(32-23-10-6-5-9-22(23)31-24)33(26(25)28)30-15-18-14-29-21-8-4-3-7-20(18)21/h3-15,29H,28H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine?
3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine has a molecular weight of 494.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)sulfonyl-1-(1H-indol-3-ylmethylideneamino)pyrrolo[3,2-b]quinoxalin-2-amine is sourced from PubChem (CID 2008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).