2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine

C37H24FN3O — CID 139422522

IUPAC2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc2c(nc1-c1ccc(F)cc1)oc1ccccc12
InChIInChI=1S/C37H24FN3O/c1-37(2)27-12-6-3-9-23(27)24-19-20-29-31(32(24)37)25-10-4-7-13-28(25)41(29)35-33(21-15-17-22(38)18-16-21)40-36-34(39-35)26-11-5-8-14-30(26)42-36/h3-20H,1-2H3
InChIKeySJWKMJXESPHZLE-UHFFFAOYSA-N
MW545.62 g/mol
LogP9.59
Rot. Bonds2

About 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine

2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine (PubChem CID 139422522) has the molecular formula C37H24FN3O and a molecular weight of 545.62 g/mol. Its IUPAC name is 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine.

Molecular Properties

Compound Name2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine
PubChem CID139422522
Molecular FormulaC37H24FN3O
Molecular Weight545.62 g/mol
Exact Mass545.19
IUPAC Name2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine
SMILESCC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc2c(nc1-c1ccc(F)cc1)oc1ccccc12
InChIInChI=1S/C37H24FN3O/c1-37(2)27-12-6-3-9-23(27)24-19-20-29-31(32(24)37)25-10-4-7-13-28(25)41(29)35-33(21-15-17-22(38)18-16-21)40-36-34(39-35)26-11-5-8-14-30(26)42-36/h3-20H,1-2H3
InChIKeySJWKMJXESPHZLE-UHFFFAOYSA-N
XLogP9.59
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine?
The IUPAC name of 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine (CID 139422522) is 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine.
What is the SMILES notation for 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine?
The canonical SMILES for 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine is CC1(C)c2ccccc2-c2ccc3c(c21)c1ccccc1n3-c1nc2c(nc1-c1ccc(F)cc1)oc1ccccc12.
What is the InChIKey of 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine?
The InChIKey is SJWKMJXESPHZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24FN3O/c1-37(2)27-12-6-3-9-23(27)24-19-20-29-31(32(24)37)25-10-4-7-13-28(25)41(29)35-33(21-15-17-22(38)18-16-21)40-36-34(39-35)26-11-5-8-14-30(26)42-36/h3-20H,1-2H3.
What are the key properties of 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine?
2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine has a molecular weight of 545.62 g/mol, XLogP of 9.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-(4-fluorophenyl)-[1]benzofuro[2,3-b]pyrazine is sourced from PubChem (CID 139422522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).