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

C18H14Cl3NO2 — CID 10293298

IUPAC4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H14Cl3NO2/c19-11-5-7-16-13(9-11)12(2-1-3-17(23)24)18(22-16)10-4-6-14(20)15(21)8-10/h4-9,22H,1-3H2,(H,23,24)
InChIKeyKPUOESSHNPPXMW-UHFFFAOYSA-N
MW382.67 g/mol
LogP6.20
Rot. Bonds5

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

4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid (PubChem CID 10293298) has the molecular formula C18H14Cl3NO2 and a molecular weight of 382.67 g/mol. Its IUPAC name is 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid
PubChem CID10293298
Molecular FormulaC18H14Cl3NO2
Molecular Weight382.67 g/mol
Exact Mass381.01
IUPAC Name4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid
SMILESO=C(O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C18H14Cl3NO2/c19-11-5-7-16-13(9-11)12(2-1-3-17(23)24)18(22-16)10-4-6-14(20)15(21)8-10/h4-9,22H,1-3H2,(H,23,24)
InChIKeyKPUOESSHNPPXMW-UHFFFAOYSA-N
XLogP6.20
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.67
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

Carprofen
CID 2581
(+)-Carprofen
CID 667685
2-(5-chloro-2-methyl-1H-indol-3-yl)acetic acid
CID 2068157
Indirubin 1
CID 135434962
(-)-Carprofen
CID 6997572
3-[2-(3-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164613862
3-[2-(4-chloro-2-methylphenyl)-1H-indol-5-yl]propanoic acid
CID 164615766
3-[2-(2-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738551
3-[2-(4-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738553
3-[2-(3-chlorophenyl)-1H-indol-5-yl]propanoic acid
CID 142738567
ethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylate
CID 2915792
(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
CID 7074071

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid (CID 10293298) is 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid is O=C(O)CCCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is KPUOESSHNPPXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3NO2/c19-11-5-7-16-13(9-11)12(2-1-3-17(23)24)18(22-16)10-4-6-14(20)15(21)8-10/h4-9,22H,1-3H2,(H,23,24).
What are the key properties of 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid?
4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 382.67 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(3,4-dichlorophenyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 10293298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).