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

C26H29FN2O — CID 19435438

IUPAC9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C26H29FN2O/c1-4-11-29-12-10-26(18-6-5-7-21(13-18)30-3)16-25-22(14-19(26)17-29)23-15-20(27)8-9-24(23)28(25)2/h4-9,13,15,19H,1,10-12,14,16-17H2,2-3H3
InChIKeyLWSVKPCTJNCBLE-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.87
Rot. Bonds4

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

9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435438) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
PubChem CID19435438
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESC=CCN1CCC2(c3cccc(OC)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C26H29FN2O/c1-4-11-29-12-10-26(18-6-5-7-21(13-18)30-3)16-25-22(14-19(26)17-29)23-15-20(27)8-9-24(23)28(25)2/h4-9,13,15,19H,1,10-12,14,16-17H2,2-3H3
InChIKeyLWSVKPCTJNCBLE-UHFFFAOYSA-N
XLogP4.87
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.87
H-Bond Donors ≤ 50
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)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435438) is 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is C=CCN1CCC2(c3cccc(OC)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1.
What is the InChIKey of 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is LWSVKPCTJNCBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-4-11-29-12-10-26(18-6-5-7-21(13-18)30-3)16-25-22(14-19(26)17-29)23-15-20(27)8-9-24(23)28(25)2/h4-9,13,15,19H,1,10-12,14,16-17H2,2-3H3.
What are the key properties of 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 404.53 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-4a-(3-methoxyphenyl)-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).