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

C23H22FN3O3S — CID 58258763

IUPAC5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C23H22FN3O3S/c1-26-20-10-15-5-6-18(25-15)22(20)17-11-16(12-21(30-2)23(17)26)31(28,29)27-8-7-13-3-4-14(24)9-19(13)27/h3-4,7-9,11-12,15,18,25H,5-6,10H2,1-2H3
InChIKeyDTGHSARJKVHGJR-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.87
Rot. Bonds3

About 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-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-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258763) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-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-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258763
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCOc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIInChI=1S/C23H22FN3O3S/c1-26-20-10-15-5-6-18(25-15)22(20)17-11-16(12-21(30-2)23(17)26)31(28,29)27-8-7-13-3-4-14(24)9-19(13)27/h3-4,7-9,11-12,15,18,25H,5-6,10H2,1-2H3
InChIKeyDTGHSARJKVHGJR-UHFFFAOYSA-N
XLogP3.87
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-7-methoxy-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-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258763) is 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-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-7-methoxy-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-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)CC1CCC3N1.
What is the InChIKey of 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is DTGHSARJKVHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-26-20-10-15-5-6-18(25-15)22(20)17-11-16(12-21(30-2)23(17)26)31(28,29)27-8-7-13-3-4-14(24)9-19(13)27/h3-4,7-9,11-12,15,18,25H,5-6,10H2,1-2H3.
What are the key properties of 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-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-7-methoxy-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 439.51 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoroindol-1-yl)sulfonyl-7-methoxy-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 58258763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).