5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H20FN3O2S — CID 58258778

IUPAC5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(F)cc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20FN3O2S/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3
InChIKeyLJWJHWJGSWSNNT-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.86
Rot. Bonds2

About 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258778) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258778
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(F)cc54)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20FN3O2S/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3
InChIKeyLJWJHWJGSWSNNT-UHFFFAOYSA-N
XLogP3.86
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258778) is 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(F)cc54)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is LJWJHWJGSWSNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-25-19-7-5-16(12-17(19)22-18-6-4-15(24-18)11-21(22)25)29(27,28)26-9-8-13-2-3-14(23)10-20(13)26/h2-3,5,7-10,12,15,18,24H,4,6,11H2,1H3.
What are the key properties of 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 409.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoroindol-1-yl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).