2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid

C23H21Cl2FN2O4 — CID 130418122

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H21Cl2FN2O4/c1-22(2,21(30)31)12-4-5-14(16(26)8-12)23(10-32-11-23)27-20(29)18-9-13-17(28(18)3)7-6-15(24)19(13)25/h4-9H,10-11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeySFRLTOUULYYHEI-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.64
Rot. Bonds5

About 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 130418122) has the molecular formula C23H21Cl2FN2O4 and a molecular weight of 479.34 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
PubChem CID130418122
Molecular FormulaC23H21Cl2FN2O4
Molecular Weight479.34 g/mol
Exact Mass478.09
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid
SMILESCn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21
InChIInChI=1S/C23H21Cl2FN2O4/c1-22(2,21(30)31)12-4-5-14(16(26)8-12)23(10-32-11-23)27-20(29)18-9-13-17(28(18)3)7-6-15(24)19(13)25/h4-9H,10-11H2,1-3H3,(H,27,29)(H,30,31)
InChIKeySFRLTOUULYYHEI-UHFFFAOYSA-N
XLogP4.64
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
CID 130418134
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
4,5-dichloro-N-(3-ethyloxolan-3-yl)-1-methylindole-2-carboxamide
CID 145367489
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
2-cyclopropyl-4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
CID 130417915
N-[3-[4-(acetylsulfamoyl)phenyl]oxetan-3-yl]-4-chloro-1,5-dimethylindole-2-carboxamide
CID 161190148
3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643
4,5-dichloro-N-[4-[4-(2-hydroxyacetyl)phenyl]oxan-4-yl]-1-methylindole-2-carboxamide
CID 170328674
4,5-dichloro-N-[3-[4-(1-cyclopropyl-2-oxoethyl)phenyl]oxolan-3-yl]-1-methylindole-2-carboxamide
CID 130407884
4,5-dichloro-1-methyl-N-[3-[4-(2H-tetrazol-5-ylmethyl)phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418037
4,5-dichloro-1-methyl-N-[3-[4-[1-(2H-tetrazol-5-yl)ethyl]phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418194

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid (CID 130418122) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid is Cn1c(C(=O)NC2(c3ccc(C(C)(C)C(=O)O)cc3F)COC2)cc2c(Cl)c(Cl)ccc21.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
The InChIKey is SFRLTOUULYYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2FN2O4/c1-22(2,21(30)31)12-4-5-14(16(26)8-12)23(10-32-11-23)27-20(29)18-9-13-17(28(18)3)7-6-15(24)19(13)25/h4-9H,10-11H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 479.34 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 130418122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).