2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid

C18H15Cl2NO2 — CID 4588071

IUPAC2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CC(=O)O)c(C)c1
InChIInChI=1S/C18H15Cl2NO2/c1-9-3-4-12(10(2)5-9)18-13(8-16(22)23)17-14(20)6-11(19)7-15(17)21-18/h3-7,21H,8H2,1-2H3,(H,22,23)
InChIKeyODEMUCXOFSYJQI-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.39
Rot. Bonds3

About 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid

2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid (PubChem CID 4588071) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid
PubChem CID4588071
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CC(=O)O)c(C)c1
InChIInChI=1S/C18H15Cl2NO2/c1-9-3-4-12(10(2)5-9)18-13(8-16(22)23)17-14(20)6-11(19)7-15(17)21-18/h3-7,21H,8H2,1-2H3,(H,22,23)
InChIKeyODEMUCXOFSYJQI-UHFFFAOYSA-N
XLogP5.39
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
4-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5183042
2-[2-(2,3-dichlorophenyl)-4,6-dimethyl-1H-indol-3-yl]acetic acid
CID 3394967
2-[4,6-dichloro-2-[2-(trifluoromethyl)phenyl]-1H-indol-3-yl]acetic acid
CID 4018835
2-[4,6-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 3967838
2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4015261
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
4-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3919387
2-[2-(2,4-dichlorophenyl)-7-ethyl-1H-indol-3-yl]acetic acid
CID 5027845
2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 59141966
2-[5-methoxy-2-methyl-4-(2,4,6-trichlorobenzoyl)-1H-indol-3-yl]acetic acid
CID 19919980
2-[2-(2,5-dimethylphenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 3579332

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid (CID 4588071) is 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid is Cc1ccc(-c2[nH]c3cc(Cl)cc(Cl)c3c2CC(=O)O)c(C)c1.
What is the InChIKey of 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid?
The InChIKey is ODEMUCXOFSYJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-9-3-4-12(10(2)5-9)18-13(8-16(22)23)17-14(20)6-11(19)7-15(17)21-18/h3-7,21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid?
2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid has a molecular weight of 348.23 g/mol, XLogP of 5.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dichloro-2-(2,4-dimethylphenyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4588071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).