2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid

C21H22ClNO3 — CID 20529134

IUPAC2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
SMILESCc1[nH]c2ccc(OC(C)(C)C(=O)O)cc2c1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c1-13-17(10-6-14-4-7-15(22)8-5-14)18-12-16(9-11-19(18)23-13)26-21(2,3)20(24)25/h4-5,7-9,11-12,23H,6,10H2,1-3H3,(H,24,25)
InChIKeyKLZVCRHOWASGFJ-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.16
Rot. Bonds6

About 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid

2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid (PubChem CID 20529134) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
PubChem CID20529134
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
SMILESCc1[nH]c2ccc(OC(C)(C)C(=O)O)cc2c1CCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO3/c1-13-17(10-6-14-4-7-15(22)8-5-14)18-12-16(9-11-19(18)23-13)26-21(2,3)20(24)25/h4-5,7-9,11-12,23H,6,10H2,1-3H3,(H,24,25)
InChIKeyKLZVCRHOWASGFJ-UHFFFAOYSA-N
XLogP5.16
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
CID 4569449
CID 131878857
CID 131878857
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017
2-[3-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanoic acid
CID 20571883
2-(4-chlorophenyl)-N-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 113085910
3-(5-chloro-1H-indol-3-yl)-N-[3-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]propyl]propanamide
CID 71816540
2-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278453
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 113211952
2-[3-(4-chlorophenyl)-1-dodecyl-2-methylindol-5-yl]oxy-2-methylpropanoic acid
CID 20529167
2-(6-chloro-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278454
2-[4-[2-[3-(4-chlorophenyl)prop-2-enoylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 54142640

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid (CID 20529134) is 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid is Cc1[nH]c2ccc(OC(C)(C)C(=O)O)cc2c1CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid?
The InChIKey is KLZVCRHOWASGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-13-17(10-6-14-4-7-15(22)8-5-14)18-12-16(9-11-19(18)23-13)26-21(2,3)20(24)25/h4-5,7-9,11-12,23H,6,10H2,1-3H3,(H,24,25).
What are the key properties of 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid?
2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid has a molecular weight of 371.86 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 20529134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).