5-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C22H20FN3O2S — CID 58258771

IUPAC5-[(7-fluoro-1H-indol-5-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)c4cc(F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20FN3O2S/c1-26-19-5-3-14(10-16(19)21-18-4-2-13(25-18)9-20(21)26)29(27,28)15-8-12-6-7-24-22(12)17(23)11-15/h3,5-8,10-11,13,18,24-25H,2,4,9H2,1H3
InChIKeyBEXCKJYGXSFUQW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.98
Rot. Bonds2

About 5-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

5-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258771) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[(7-fluoro-1H-indol-5-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-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258771
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name5-[(7-fluoro-1H-indol-5-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)c4cc(F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C22H20FN3O2S/c1-26-19-5-3-14(10-16(19)21-18-4-2-13(25-18)9-20(21)26)29(27,28)15-8-12-6-7-24-22(12)17(23)11-15/h3,5-8,10-11,13,18,24-25H,2,4,9H2,1H3
InChIKeyBEXCKJYGXSFUQW-UHFFFAOYSA-N
XLogP3.98
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(7-fluoro-1H-indol-5-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-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258771) is 5-[(7-fluoro-1H-indol-5-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-[(7-fluoro-1H-indol-5-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-[(7-fluoro-1H-indol-5-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)c4cc(F)c5[nH]ccc5c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-[(7-fluoro-1H-indol-5-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 BEXCKJYGXSFUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-26-19-5-3-14(10-16(19)21-18-4-2-13(25-18)9-20(21)26)29(27,28)15-8-12-6-7-24-22(12)17(23)11-15/h3,5-8,10-11,13,18,24-25H,2,4,9H2,1H3.
What are the key properties of 5-[(7-fluoro-1H-indol-5-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-[(7-fluoro-1H-indol-5-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 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-1H-indol-5-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 58258771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).