4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

C24H27F2N3O3 — CID 166158250

IUPAC4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H27F2N3O3/c1-15-11-21(32-2)19(18-7-8-27-23(15)18)12-29-10-9-28(14-22(25)26)13-20(29)16-3-5-17(6-4-16)24(30)31/h3-8,11,20,22,27H,9-10,12-14H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyVSWDBQHEKPPXBH-FQEVSTJZSA-N
MW443.49 g/mol
LogP4.31
Rot. Bonds7

About 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid

4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (PubChem CID 166158250) has the molecular formula C24H27F2N3O3 and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
PubChem CID166158250
Molecular FormulaC24H27F2N3O3
Molecular Weight443.49 g/mol
Exact Mass443.20
IUPAC Name4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H27F2N3O3/c1-15-11-21(32-2)19(18-7-8-27-23(15)18)12-29-10-9-28(14-22(25)26)13-20(29)16-3-5-17(6-4-16)24(30)31/h3-8,11,20,22,27H,9-10,12-14H2,1-2H3,(H,30,31)/t20-/m0/s1
InChIKeyVSWDBQHEKPPXBH-FQEVSTJZSA-N
XLogP4.31
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid 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 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The IUPAC name of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid (CID 166158250) is 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is COc1cc(C)c2[nH]ccc2c1CN1CCN(CC(F)F)C[C@H]1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
The InChIKey is VSWDBQHEKPPXBH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27F2N3O3/c1-15-11-21(32-2)19(18-7-8-27-23(15)18)12-29-10-9-28(14-22(25)26)13-20(29)16-3-5-17(6-4-16)24(30)31/h3-8,11,20,22,27H,9-10,12-14H2,1-2H3,(H,30,31)/t20-/m0/s1.
What are the key properties of 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid?
4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid has a molecular weight of 443.49 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-(2,2-difluoroethyl)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid is sourced from PubChem (CID 166158250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).