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

C29H29FN2O — CID 19435167

IUPAC3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCn1c2c(c3cc(F)ccc31)CC1CN(Cc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C29H29FN2O/c1-31-27-11-10-23(30)16-26(27)25-15-22-19-32(18-20-6-3-2-4-7-20)13-12-29(22,17-28(25)31)21-8-5-9-24(33)14-21/h2-11,14,16,22,33H,12-13,15,17-19H2,1H3
InChIKeyGGMZDFXYCMPIFM-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.58
Rot. Bonds3

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

3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (PubChem CID 19435167) has the molecular formula C29H29FN2O and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.

Molecular Properties

Compound Name3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
PubChem CID19435167
Molecular FormulaC29H29FN2O
Molecular Weight440.56 g/mol
Exact Mass440.23
IUPAC Name3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol
SMILESCn1c2c(c3cc(F)ccc31)CC1CN(Cc3ccccc3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C29H29FN2O/c1-31-27-11-10-23(30)16-26(27)25-15-22-19-32(18-20-6-3-2-4-7-20)13-12-29(22,17-28(25)31)21-8-5-9-24(33)14-21/h2-11,14,16,22,33H,12-13,15,17-19H2,1H3
InChIKeyGGMZDFXYCMPIFM-UHFFFAOYSA-N
XLogP5.58
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The IUPAC name of 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol (CID 19435167) is 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol.
What is the SMILES notation for 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The canonical SMILES for 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is Cn1c2c(c3cc(F)ccc31)CC1CN(Cc3ccccc3)CCC1(c1cccc(O)c1)C2.
What is the InChIKey of 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
The InChIKey is GGMZDFXYCMPIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O/c1-31-27-11-10-23(30)16-26(27)25-15-22-19-32(18-20-6-3-2-4-7-20)13-12-29(22,17-28(25)31)21-8-5-9-24(33)14-21/h2-11,14,16,22,33H,12-13,15,17-19H2,1H3.
What are the key properties of 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol?
3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol has a molecular weight of 440.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzyl-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl)phenol is sourced from PubChem (CID 19435167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).