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

C22H20Cl2N2O4 — CID 130418134

IUPAC2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1
InChIInChI=1S/C22H20Cl2N2O4/c1-12(21(28)29)13-3-5-14(6-4-13)22(10-30-11-22)25-20(27)18-9-15-17(26(18)2)8-7-16(23)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyXEOMWGSVOIDGDB-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.33
Rot. Bonds5

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

2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid (PubChem CID 130418134) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
PubChem CID130418134
Molecular FormulaC22H20Cl2N2O4
Molecular Weight447.32 g/mol
Exact Mass446.08
IUPAC Name2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1
InChIInChI=1S/C22H20Cl2N2O4/c1-12(21(28)29)13-3-5-14(6-4-13)22(10-30-11-22)25-20(27)18-9-15-17(26(18)2)8-7-16(23)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyXEOMWGSVOIDGDB-UHFFFAOYSA-N
XLogP4.33
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclobutyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418464
2-cyclopropyl-2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]acetic acid
CID 130418235
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxolan-3-yl]phenyl]pentanoic acid
CID 130418225
3-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-3-pyridin-3-ylpropanoic acid
CID 155538643
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]butanoic acid
CID 130417859
2-[4-[3-[(4-chloro-5-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-5-hydroxypentanoic acid
CID 130417857
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-[1-(2H-tetrazol-5-yl)ethyl]phenyl]oxolan-3-yl]indole-2-carboxamide
CID 130418194
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
2-cyclobutyl-2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]acetic acid
CID 130418278
N-[3-[4-(acetylsulfamoyl)phenyl]oxetan-3-yl]-4-chloro-1,5-dimethylindole-2-carboxamide
CID 161190148
5-chloro-N-[3-[4-(1-cyclopropyl-3-oxopropan-2-yl)phenyl]oxetan-3-yl]-4-hydroxy-1-methylindole-2-carboxamide
CID 145367469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid (CID 130418134) is 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1.
What is the InChIKey of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid?
The InChIKey is XEOMWGSVOIDGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4/c1-12(21(28)29)13-3-5-14(6-4-13)22(10-30-11-22)25-20(27)18-9-15-17(26(18)2)8-7-16(23)19(15)24/h3-9,12H,10-11H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid?
2-[4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]propanoic acid has a molecular weight of 447.32 g/mol, XLogP of 4.33, 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]phenyl]propanoic acid is sourced from PubChem (CID 130418134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).