2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid

C17H12Cl3NO2 — CID 18175114

IUPAC2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H12Cl3NO2/c1-8(17(22)23)15-11-7-10(18)3-5-14(11)21-16(15)9-2-4-12(19)13(20)6-9/h2-8,21H,1H3,(H,22,23)
InChIKeyBGVAGURMVXIFHE-UHFFFAOYSA-N
MW368.65 g/mol
LogP5.98
Rot. Bonds3

About 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid

2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid (PubChem CID 18175114) has the molecular formula C17H12Cl3NO2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid
PubChem CID18175114
Molecular FormulaC17H12Cl3NO2
Molecular Weight368.65 g/mol
Exact Mass366.99
IUPAC Name2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C(=O)O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H12Cl3NO2/c1-8(17(22)23)15-11-7-10(18)3-5-14(11)21-16(15)9-2-4-12(19)13(20)6-9/h2-8,21H,1H3,(H,22,23)
InChIKeyBGVAGURMVXIFHE-UHFFFAOYSA-N
XLogP5.98
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid (CID 18175114) is 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid is CC(C(=O)O)c1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is BGVAGURMVXIFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3NO2/c1-8(17(22)23)15-11-7-10(18)3-5-14(11)21-16(15)9-2-4-12(19)13(20)6-9/h2-8,21H,1H3,(H,22,23).
What are the key properties of 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid?
2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 368.65 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 18175114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).