2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid

C23H18ClNO3 — CID 57402607

IUPAC2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O
InChIInChI=1S/C23H18ClNO3/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27)
InChIKeyPBGVYGZYNYDMMO-UHFFFAOYSA-N
MW391.85 g/mol
LogP6.15
Rot. Bonds5

About 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid

2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid (PubChem CID 57402607) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid
PubChem CID57402607
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid
SMILESCc1c(Oc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O
InChIInChI=1S/C23H18ClNO3/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27)
InChIKeyPBGVYGZYNYDMMO-UHFFFAOYSA-N
XLogP6.15
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Chloro-phenoxymethyl)-1-methyl-3-(2-piperidin-1-yl-ethyl)-1H-indole
CID 10524003
2-[3-(4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)indol-1-yl]acetic Acid
CID 11222822
3-(4-Chlorophenoxy)-4-[(ethylsulfonyl)amino]-2-methyl-1H-indole-1-acetic acid
CID 11495505
3-(4-Chlorophenoxy)-2-methyl-4-[(methylsulfonyl)amino]-1H-indole-1-acetic acid
CID 11611215
2-[4-Acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
3-(4-Chlorophenoxy)-5-fluoro-2-methyl-1H-indole-1-acetic acid
CID 11688573
2-[3-(4-Chloro-phenoxy)-propyl]-5-methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 10882775
3-[1-(4-Chloro-benzyl)-5-isopropyl-3-phenoxy-1H-indol-2-yl]-2,2-dimethyl-propionic acid
CID 44389950
2-(4-Chloro-phenoxymethyl)-1-methyl-3-piperidin-1-ylmethyl-1H-indole
CID 10619067
US10954193, Example 5
CID 117928987
US10954193, Example 43
CID 117929261
Methyl 2-[2-methyl-3-(3-phenylmethoxyphenyl)indol-1-yl]acetate
CID 134611926

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid (CID 57402607) is 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid is Cc1c(Oc2ccc(Cl)cc2)c2c(-c3ccccc3)cccc2n1CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid?
The InChIKey is PBGVYGZYNYDMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-15-23(28-18-12-10-17(24)11-13-18)22-19(16-6-3-2-4-7-16)8-5-9-20(22)25(15)14-21(26)27/h2-13H,14H2,1H3,(H,26,27).
What are the key properties of 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid?
2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid has a molecular weight of 391.85 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)-2-methyl-4-phenylindol-1-yl]acetic acid is sourced from PubChem (CID 57402607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).