3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid

C17H13Cl2NO2 — CID 164610654

IUPAC3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)cc2c1
InChIInChI=1S/C17H13Cl2NO2/c18-12-3-4-14(19)13(9-12)16-8-11-7-10(2-6-17(21)22)1-5-15(11)20-16/h1,3-5,7-9,20H,2,6H2,(H,21,22)
InChIKeyVEAJXWNFMLCJMM-UHFFFAOYSA-N
MW334.20 g/mol
LogP5.16
Rot. Bonds4

About 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid

3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid (PubChem CID 164610654) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid
PubChem CID164610654
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid
SMILESO=C(O)CCc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)cc2c1
InChIInChI=1S/C17H13Cl2NO2/c18-12-3-4-14(19)13(9-12)16-8-11-7-10(2-6-17(21)22)1-5-15(11)20-16/h1,3-5,7-9,20H,2,6H2,(H,21,22)
InChIKeyVEAJXWNFMLCJMM-UHFFFAOYSA-N
XLogP5.16
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid (CID 164610654) is 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid is O=C(O)CCc1ccc2[nH]c(-c3cc(Cl)ccc3Cl)cc2c1.
What is the InChIKey of 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid?
The InChIKey is VEAJXWNFMLCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c18-12-3-4-14(19)13(9-12)16-8-11-7-10(2-6-17(21)22)1-5-15(11)20-16/h1,3-5,7-9,20H,2,6H2,(H,21,22).
What are the key properties of 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid?
3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid has a molecular weight of 334.20 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dichlorophenyl)-1H-indol-5-yl]propanoic acid is sourced from PubChem (CID 164610654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).