9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile

C31H35F3N2O2 — CID 143383356

IUPAC9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
SMILESCC(C)C(=O)CC(C)C(C)CC1CCc2c(c3cc(C#N)ccc3n2Cc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C31H35F3N2O2/c1-19(2)29(37)14-21(4)20(3)13-22-9-11-27-25(15-22)26-16-23(17-35)10-12-28(26)36(27)18-24-7-5-6-8-30(24)38-31(32,33)34/h5-8,10,12,16,19-22H,9,11,13-15,18H2,1-4H3
InChIKeyTYMMMNJWQUMARF-UHFFFAOYSA-N
MW524.63 g/mol
LogP7.84
Rot. Bonds9

About 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile

9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile (PubChem CID 143383356) has the molecular formula C31H35F3N2O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
PubChem CID143383356
Molecular FormulaC31H35F3N2O2
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC Name9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile
SMILESCC(C)C(=O)CC(C)C(C)CC1CCc2c(c3cc(C#N)ccc3n2Cc2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C31H35F3N2O2/c1-19(2)29(37)14-21(4)20(3)13-22-9-11-27-25(15-22)26-16-23(17-35)10-12-28(26)36(27)18-24-7-5-6-8-30(24)38-31(32,33)34/h5-8,10,12,16,19-22H,9,11,13-15,18H2,1-4H3
InChIKeyTYMMMNJWQUMARF-UHFFFAOYSA-N
XLogP7.84
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile 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 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile (CID 143383356) is 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile is CC(C)C(=O)CC(C)C(C)CC1CCc2c(c3cc(C#N)ccc3n2Cc2ccccc2OC(F)(F)F)C1.
What is the InChIKey of 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?
The InChIKey is TYMMMNJWQUMARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O2/c1-19(2)29(37)14-21(4)20(3)13-22-9-11-27-25(15-22)26-16-23(17-35)10-12-28(26)36(27)18-24-7-5-6-8-30(24)38-31(32,33)34/h5-8,10,12,16,19-22H,9,11,13-15,18H2,1-4H3.
What are the key properties of 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile?
9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile has a molecular weight of 524.63 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(trifluoromethoxy)phenyl]methyl]-6-(2,3,6-trimethyl-5-oxoheptyl)-5,6,7,8-tetrahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 143383356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).