2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid

C18H15Cl2NO2 — CID 174457777

IUPAC2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15Cl2NO2/c1-2-13(18(22)23)16-14-9-12(20)7-8-15(14)21-17(16)10-3-5-11(19)6-4-10/h3-9,13,21H,2H2,1H3,(H,22,23)
InChIKeyNMPAAXTVVMKKOR-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.72
Rot. Bonds4

About 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid

2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid (PubChem CID 174457777) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
PubChem CID174457777
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid
SMILESCCC(C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H15Cl2NO2/c1-2-13(18(22)23)16-14-9-12(20)7-8-15(14)21-17(16)10-3-5-11(19)6-4-10/h3-9,13,21H,2H2,1H3,(H,22,23)
InChIKeyNMPAAXTVVMKKOR-UHFFFAOYSA-N
XLogP5.72
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 2-[5-chloro-2-(4-nitrophenyl)-1H-indol-3-yl]butanoate
CID 174444265
methyl 2-[5-chloro-2-(4-chloro-3-fluorophenyl)-1H-indol-3-yl]butanoate
CID 174457837
methyl 2-(5-chloro-2-naphthalen-2-yl-1H-indol-3-yl)butanoate
CID 174457768
2-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]propanoic acid
CID 18175114
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]-N-ethyl-N-methyl-2-oxoacetamide
CID 25107969
2-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid
CID 175850702
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534
N-benzyl-2-[5-chloro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-ethyl-2-oxoacetamide
CID 25107915
5-chloro-2-(4-chlorophenyl)-3-(4-chlorophenyl)sulfanyl-1H-indole
CID 56683455
2-(5-chloro-2-propan-2-ylphenyl)butanoic acid
CID 84800690
2-(5-chloro-3-propan-2-yl-1H-indol-2-yl)acetamide
CID 162663759
2-[5-chloro-2-(4-ethoxy-3-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3944744

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid (CID 174457777) is 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid is CCC(C(=O)O)c1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is NMPAAXTVVMKKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-2-13(18(22)23)16-14-9-12(20)7-8-15(14)21-17(16)10-3-5-11(19)6-4-10/h3-9,13,21H,2H2,1H3,(H,22,23).
What are the key properties of 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid?
2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 348.23 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 174457777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).