2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid

C18H16ClNO3 — CID 4569449

IUPAC2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2c1CC(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyHMHWFYRAPAYWKU-UHFFFAOYSA-N
MW329.78 g/mol
LogP4.34
Rot. Bonds5

About 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid

2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid (PubChem CID 4569449) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
PubChem CID4569449
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid
SMILESCc1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2c1CC(=O)O
InChIInChI=1S/C18H16ClNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22)
InChIKeyHMHWFYRAPAYWKU-UHFFFAOYSA-N
XLogP4.34
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 54.34
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-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[[3-[2-(4-chlorophenyl)ethyl]-2-methyl-1H-indol-5-yl]oxy]-2-methylpropanoic acid
CID 20529134
2-[7-[(4-chlorophenyl)methoxy]-4-methyl-2-oxochromen-3-yl]acetic acid
CID 1304340
2-(2-methyl-4-oxo-6-propan-2-yloxy-1H-quinolin-3-yl)acetic acid
CID 82248182
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
2-[2-methyl-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
CID 22490524
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
1-[4-[(4-chlorophenyl)methoxy]phenyl]propan-2-one
CID 13065274
2-[4-(4-chlorophenyl)-5-[4-[(4-methoxyphenyl)methoxy]phenyl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126616071
2-(5-chloro-2-methyl-1H-indol-3-yl)-N-methyl-N-phenylacetamide
CID 113212000
3-[[benzyl(ethyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240333

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid (CID 4569449) is 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid is Cc1[nH]c2ccc(OCc3ccc(Cl)cc3)cc2c1CC(=O)O.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid?
The InChIKey is HMHWFYRAPAYWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c1-11-15(9-18(21)22)16-8-14(6-7-17(16)20-11)23-10-12-2-4-13(19)5-3-12/h2-8,20H,9-10H2,1H3,(H,21,22).
What are the key properties of 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid?
2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid has a molecular weight of 329.78 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methoxy]-2-methyl-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4569449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).