7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C31H33FN2O — CID 19435484

IUPAC7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4c(F)cccc24)C3)c1
InChIInChI=1S/C31H33FN2O/c1-33-29-20-31(23-10-6-11-25(18-23)35-2)15-17-34(16-14-22-8-4-3-5-9-22)21-24(31)19-27(29)26-12-7-13-28(32)30(26)33/h3-13,18,24H,14-17,19-21H2,1-2H3
InChIKeyFHIGJXXKIPIEIN-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.93
Rot. Bonds5

About 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435484) has the molecular formula C31H33FN2O and a molecular weight of 468.62 g/mol. Its IUPAC name is 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
PubChem CID19435484
Molecular FormulaC31H33FN2O
Molecular Weight468.62 g/mol
Exact Mass468.26
IUPAC Name7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4c(F)cccc24)C3)c1
InChIInChI=1S/C31H33FN2O/c1-33-29-20-31(23-10-6-11-25(18-23)35-2)15-17-34(16-14-22-8-4-3-5-9-22)21-24(31)19-27(29)26-12-7-13-28(32)30(26)33/h3-13,18,24H,14-17,19-21H2,1-2H3
InChIKeyFHIGJXXKIPIEIN-UHFFFAOYSA-N
XLogP5.93
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435484) is 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(CCc4ccccc4)CC2Cc2c(n(C)c4c(F)cccc24)C3)c1.
What is the InChIKey of 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is FHIGJXXKIPIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN2O/c1-33-29-20-31(23-10-6-11-25(18-23)35-2)15-17-34(16-14-22-8-4-3-5-9-22)21-24(31)19-27(29)26-12-7-13-28(32)30(26)33/h3-13,18,24H,14-17,19-21H2,1-2H3.
What are the key properties of 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 468.62 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).