3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate

C26H21FN4O4S — CID 2361247

IUPAC3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4S/c27-19-12-5-4-11-18(19)26(32)35-16-8-15-31-24(28)23(36(33,34)17-9-2-1-3-10-17)22-25(31)30-21-14-7-6-13-20(21)29-22/h1-7,9-14H,8,15-16,28H2
InChIKeyLVGPTXPLNUVMRV-UHFFFAOYSA-N
MW504.54 g/mol
LogP4.39
Rot. Bonds7

About 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate

3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate (PubChem CID 2361247) has the molecular formula C26H21FN4O4S and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate.

Molecular Properties

Compound Name3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate
PubChem CID2361247
Molecular FormulaC26H21FN4O4S
Molecular Weight504.54 g/mol
Exact Mass504.13
IUPAC Name3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate
SMILESNc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccccc1F
InChIInChI=1S/C26H21FN4O4S/c27-19-12-5-4-11-18(19)26(32)35-16-8-15-31-24(28)23(36(33,34)17-9-2-1-3-10-17)22-25(31)30-21-14-7-6-13-20(21)29-22/h1-7,9-14H,8,15-16,28H2
InChIKeyLVGPTXPLNUVMRV-UHFFFAOYSA-N
XLogP4.39
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate?
The IUPAC name of 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate (CID 2361247) is 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate.
What is the SMILES notation for 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate?
The canonical SMILES for 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate is Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCCOC(=O)c1ccccc1F.
What is the InChIKey of 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate?
The InChIKey is LVGPTXPLNUVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O4S/c27-19-12-5-4-11-18(19)26(32)35-16-8-15-31-24(28)23(36(33,34)17-9-2-1-3-10-17)22-25(31)30-21-14-7-6-13-20(21)29-22/h1-7,9-14H,8,15-16,28H2.
What are the key properties of 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate?
3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate has a molecular weight of 504.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-(benzenesulfonyl)pyrrolo[3,2-b]quinoxalin-1-yl]propyl 2-fluorobenzoate is sourced from PubChem (CID 2361247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).