3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile

C22H21ClF3N3O2 — CID 12990217

IUPAC3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c1cc(C#N)cc2C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O2/c1-3-28(4-2)9-10-29-18-12-14(13-27)11-16(22(24,25)26)19(18)21(31,20(29)30)15-7-5-6-8-17(15)23/h5-8,11-12,31H,3-4,9-10H2,1-2H3
InChIKeyLKMLKBXKMVYQRJ-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.15
Rot. Bonds6

About 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile

3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile (PubChem CID 12990217) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile
PubChem CID12990217
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile
SMILESCCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c1cc(C#N)cc2C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O2/c1-3-28(4-2)9-10-29-18-12-14(13-27)11-16(22(24,25)26)19(18)21(31,20(29)30)15-7-5-6-8-17(15)23/h5-8,11-12,31H,3-4,9-10H2,1-2H3
InChIKeyLKMLKBXKMVYQRJ-UHFFFAOYSA-N
XLogP4.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-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 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile?
The IUPAC name of 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile (CID 12990217) is 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile?
The canonical SMILES for 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile is CCN(CC)CCN1C(=O)C(O)(c2ccccc2Cl)c2c1cc(C#N)cc2C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile?
The InChIKey is LKMLKBXKMVYQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-3-28(4-2)9-10-29-18-12-14(13-27)11-16(22(24,25)26)19(18)21(31,20(29)30)15-7-5-6-8-17(15)23/h5-8,11-12,31H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile?
3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile has a molecular weight of 451.88 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-2-oxo-4-(trifluoromethyl)indole-6-carbonitrile is sourced from PubChem (CID 12990217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).