3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one

C23H22F3IN2O2 — CID 67742872

IUPAC3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
SMILESCCC(NC1Cc2c(I)ccc3c2C(C1)CN3C(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H22F3IN2O2/c1-2-18(21(30)23(24,25)26)28-15-10-14-12-29(22(31)13-6-4-3-5-7-13)19-9-8-17(27)16(11-15)20(14)19/h3-9,14-15,18,28H,2,10-12H2,1H3
InChIKeyQDBWEBBJPIAARJ-UHFFFAOYSA-N
MW542.34 g/mol
LogP4.85
Rot. Bonds5

About 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one

3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one (PubChem CID 67742872) has the molecular formula C23H22F3IN2O2 and a molecular weight of 542.34 g/mol. Its IUPAC name is 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one.

Molecular Properties

Compound Name3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
PubChem CID67742872
Molecular FormulaC23H22F3IN2O2
Molecular Weight542.34 g/mol
Exact Mass542.07
IUPAC Name3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
SMILESCCC(NC1Cc2c(I)ccc3c2C(C1)CN3C(=O)c1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C23H22F3IN2O2/c1-2-18(21(30)23(24,25)26)28-15-10-14-12-29(22(31)13-6-4-3-5-7-13)19-9-8-17(27)16(11-15)20(14)19/h3-9,14-15,18,28H,2,10-12H2,1H3
InChIKeyQDBWEBBJPIAARJ-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one 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-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one?
The IUPAC name of 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one (CID 67742872) is 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one.
What is the SMILES notation for 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one?
The canonical SMILES for 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one is CCC(NC1Cc2c(I)ccc3c2C(C1)CN3C(=O)c1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one?
The InChIKey is QDBWEBBJPIAARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3IN2O2/c1-2-18(21(30)23(24,25)26)28-15-10-14-12-29(22(31)13-6-4-3-5-7-13)19-9-8-17(27)16(11-15)20(14)19/h3-9,14-15,18,28H,2,10-12H2,1H3.
What are the key properties of 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one?
3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one has a molecular weight of 542.34 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one is sourced from PubChem (CID 67742872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).