2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

C28H28N6O2S — CID 122690862

IUPAC2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C28H28N6O2S/c1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3
InChIKeyPYBXVDRACKYNFQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.51
Rot. Bonds6

About 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide

2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (PubChem CID 122690862) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
PubChem CID122690862
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
SMILESCN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1
InChIInChI=1S/C28H28N6O2S/c1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3
InChIKeyPYBXVDRACKYNFQ-UHFFFAOYSA-N
XLogP4.51
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide (CID 122690862) is 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is CN1CCC(NS(=O)(=O)c2ccccc2Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.
What is the InChIKey of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is PYBXVDRACKYNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-33-13-10-21(18-33)32-37(35,36)27-6-4-3-5-24(27)31-22-16-23(28-25(17-22)29-11-12-30-28)20-8-7-19-9-14-34(2)26(19)15-20/h3-9,11-12,14-17,21,31-32H,10,13,18H2,1-2H3.
What are the key properties of 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide?
2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 512.64 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 122690862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).