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

C25H27FN2O — CID 19435162

IUPAC3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C25H27FN2O/c1-3-10-28-11-9-25(17-5-4-6-20(29)12-17)15-24-21(13-18(25)16-28)22-14-19(26)7-8-23(22)27(24)2/h3-8,12,14,18,29H,1,9-11,13,15-16H2,2H3
InChIKeyCMSSNEMLEXPYMX-UHFFFAOYSA-N
MW390.50 g/mol
LogP4.57
Rot. Bonds3

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

3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 19435162) has the molecular formula C25H27FN2O and a molecular weight of 390.50 g/mol. Its IUPAC name is 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

Compound Name3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
PubChem CID19435162
Molecular FormulaC25H27FN2O
Molecular Weight390.50 g/mol
Exact Mass390.21
IUPAC Name3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESC=CCN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1
InChIInChI=1S/C25H27FN2O/c1-3-10-28-11-9-25(17-5-4-6-20(29)12-17)15-24-21(13-18(25)16-28)22-14-19(26)7-8-23(22)27(24)2/h3-8,12,14,18,29H,1,9-11,13,15-16H2,2H3
InChIKeyCMSSNEMLEXPYMX-UHFFFAOYSA-N
XLogP4.57
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 54.57
H-Bond Donors ≤ 51
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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Related Compounds

3-[9-chloro-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435441
3-[8-bromo-2-(cyclopropylmethyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
CID 19435183
3-(8-nitro-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazol-4a-yl)phenol
CID 19435436
9-bromo-4a-(3-methoxyphenyl)-6-methyl-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19435670
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 57032648
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)-N-methylprop-2-enamide
CID 70339822
4a-(3-methoxyphenyl)-6-methyl-9-nitro-2-(2-phenylethyl)-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
CID 19795963
(4aS)-10-fluoro-4a-(3-methoxyphenyl)-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57233453
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
benzyl N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 56998996
(4aS)-4a-(3-methoxyphenyl)-9-methyl-2-prop-2-enyl-3,4,5,6,11,11a-hexahydro-1H-pyrido[4,3-b]carbazole
CID 57217591
6-ethyl-8a-(3-hydroxyphenyl)-3-methyl-N,N-dipropyl-4,4a,5,7,8,9-hexahydropyrrolo[2,3-g]isoquinoline-1-carboxamide
CID 70107779

Frequently Asked Questions

What is the IUPAC name of 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The IUPAC name of 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (CID 19435162) is 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.
What is the SMILES notation for 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The canonical SMILES for 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is C=CCN1CCC2(c3cccc(O)c3)Cc3c(c4cc(F)ccc4n3C)CC2C1.
What is the InChIKey of 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The InChIKey is CMSSNEMLEXPYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O/c1-3-10-28-11-9-25(17-5-4-6-20(29)12-17)15-24-21(13-18(25)16-28)22-14-19(26)7-8-23(22)27(24)2/h3-8,12,14,18,29H,1,9-11,13,15-16H2,2H3.
What are the key properties of 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 390.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-fluoro-6-methyl-2-prop-2-enyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 19435162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).