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

C25H27FN2O2 — CID 19435695

IUPAC9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc(F)cc4c3CC2(O)C1
InChIInChI=1S/C25H27FN2O2/c1-3-10-28-11-9-24(17-5-4-6-19(12-17)30-2)15-23-21(14-25(24,29)16-28)20-13-18(26)7-8-22(20)27-23/h3-8,12-13,27,29H,1,9-11,14-16H2,2H3
InChIKeyVEZHJWPSJSCKMT-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.97
Rot. Bonds4

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

9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435695) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435695
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc(F)cc4c3CC2(O)C1
InChIInChI=1S/C25H27FN2O2/c1-3-10-28-11-9-24(17-5-4-6-19(12-17)30-2)15-23-21(14-25(24,29)16-28)20-13-18(26)7-8-22(20)27-23/h3-8,12-13,27,29H,1,9-11,14-16H2,2H3
InChIKeyVEZHJWPSJSCKMT-UHFFFAOYSA-N
XLogP3.97
TPSA48.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435695) is 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-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-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is C=CCN1CCC2(c3cccc(OC)c3)Cc3[nH]c4ccc(F)cc4c3CC2(O)C1.
What is the InChIKey of 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is VEZHJWPSJSCKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c1-3-10-28-11-9-24(17-5-4-6-19(12-17)30-2)15-23-21(14-25(24,29)16-28)20-13-18(26)7-8-22(20)27-23/h3-8,12-13,27,29H,1,9-11,14-16H2,2H3.
What are the key properties of 9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
9-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 406.50 g/mol, XLogP of 3.97, 4 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-prop-2-enyl-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).