9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C30H31FN2O2 — CID 19435451

IUPAC9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C30H31FN2O2/c1-35-24-9-5-8-22(16-24)29-13-15-33(14-12-21-6-3-2-4-7-21)20-30(29,34)18-26-25-17-23(31)10-11-27(25)32-28(26)19-29/h2-11,16-17,32,34H,12-15,18-20H2,1H3
InChIKeyAGOZBUJSJYCJQJ-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.03
Rot. Bonds5

About 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435451) has the molecular formula C30H31FN2O2 and a molecular weight of 470.59 g/mol. Its IUPAC name is 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435451
Molecular FormulaC30H31FN2O2
Molecular Weight470.59 g/mol
Exact Mass470.24
IUPAC Name9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESCOc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C30H31FN2O2/c1-35-24-9-5-8-22(16-24)29-13-15-33(14-12-21-6-3-2-4-7-21)20-30(29,34)18-26-25-17-23(31)10-11-27(25)32-28(26)19-29/h2-11,16-17,32,34H,12-15,18-20H2,1H3
InChIKeyAGOZBUJSJYCJQJ-UHFFFAOYSA-N
XLogP5.03
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
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 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435451) is 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is COc1cccc(C23CCN(CCc4ccccc4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1.
What is the InChIKey of 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is AGOZBUJSJYCJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN2O2/c1-35-24-9-5-8-22(16-24)29-13-15-33(14-12-21-6-3-2-4-7-21)20-30(29,34)18-26-25-17-23(31)10-11-27(25)32-28(26)19-29/h2-11,16-17,32,34H,12-15,18-20H2,1H3.
What are the key properties of 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 470.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4a-(3-methoxyphenyl)-2-(2-phenylethyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).