8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole

C25H27FN2 — CID 77444052

IUPAC8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole
SMILESCC(=CCc1cc(C)cc2c3c([nH]c12)CN1CCCC1C3)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2/c1-16-12-19(6-5-17(2)18-7-9-20(26)10-8-18)25-23(13-16)22-14-21-4-3-11-28(21)15-24(22)27-25/h5,7-10,12-13,21,27H,3-4,6,11,14-15H2,1-2H3
InChIKeyCXXLMIMCPQYKGL-UHFFFAOYSA-N
MW374.50 g/mol
LogP5.78
Rot. Bonds3

About 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole

8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole (PubChem CID 77444052) has the molecular formula C25H27FN2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole.

Molecular Properties

Compound Name8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole
PubChem CID77444052
Molecular FormulaC25H27FN2
Molecular Weight374.50 g/mol
Exact Mass374.22
IUPAC Name8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole
SMILESCC(=CCc1cc(C)cc2c3c([nH]c12)CN1CCCC1C3)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2/c1-16-12-19(6-5-17(2)18-7-9-20(26)10-8-18)25-23(13-16)22-14-21-4-3-11-28(21)15-24(22)27-25/h5,7-10,12-13,21,27H,3-4,6,11,14-15H2,1-2H3
InChIKeyCXXLMIMCPQYKGL-UHFFFAOYSA-N
XLogP5.78
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole?
The IUPAC name of 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole (CID 77444052) is 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole.
What is the SMILES notation for 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole?
The canonical SMILES for 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole is CC(=CCc1cc(C)cc2c3c([nH]c12)CN1CCCC1C3)c1ccc(F)cc1.
What is the InChIKey of 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole?
The InChIKey is CXXLMIMCPQYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2/c1-16-12-19(6-5-17(2)18-7-9-20(26)10-8-18)25-23(13-16)22-14-21-4-3-11-28(21)15-24(22)27-25/h5,7-10,12-13,21,27H,3-4,6,11,14-15H2,1-2H3.
What are the key properties of 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole?
8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole has a molecular weight of 374.50 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluorophenyl)but-2-enyl]-6-methyl-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole is sourced from PubChem (CID 77444052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).