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

C23H17Cl3N2O2S — CID 143618355

IUPAC2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)c(SNCc3cc(Cl)cc(Cl)c3)c2)[nH]c2ccccc12
InChIInChI=1S/C23H17Cl3N2O2S/c24-15-7-13(8-16(25)10-15)12-27-31-21-9-14(5-6-19(21)26)23-18(11-22(29)30)17-3-1-2-4-20(17)28-23/h1-10,27-28H,11-12H2,(H,29,30)
InChIKeyLJKZKUZYQOCPMD-UHFFFAOYSA-N
MW491.83 g/mol
LogP7.22
Rot. Bonds7

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

2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid (PubChem CID 143618355) has the molecular formula C23H17Cl3N2O2S and a molecular weight of 491.83 g/mol. Its IUPAC name is 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid
PubChem CID143618355
Molecular FormulaC23H17Cl3N2O2S
Molecular Weight491.83 g/mol
Exact Mass490.01
IUPAC Name2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccc(Cl)c(SNCc3cc(Cl)cc(Cl)c3)c2)[nH]c2ccccc12
InChIInChI=1S/C23H17Cl3N2O2S/c24-15-7-13(8-16(25)10-15)12-27-31-21-9-14(5-6-19(21)26)23-18(11-22(29)30)17-3-1-2-4-20(17)28-23/h1-10,27-28H,11-12H2,(H,29,30)
InChIKeyLJKZKUZYQOCPMD-UHFFFAOYSA-N
XLogP7.22
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)-1H-indol-3-yl]acetic acid
CID 3506906
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090
2-[2-[4-chloro-3-(cyclooctylmethylsulfamoyl)phenyl]-1H-indol-3-yl]acetic acid;methane
CID 173172440
2-[2-(3-chlorophenyl)-5-methyl-1H-indol-3-yl]acetic acid
CID 4309109
2-[2-(4-fluorophenyl)-1H-indol-3-yl]acetic acid;piperidine
CID 161400298
2-(2-naphthalen-2-yl-1H-indol-3-yl)acetic acid;piperidine
CID 159486441
2-[2-[3-(2-bicyclo[2.2.1]heptanylsulfamoyl)-4-chlorophenyl]-1H-indol-3-yl]acetic acid
CID 11612292
2-[2-(4-chlorophenyl)-5-iodo-1H-indol-3-yl]acetic acid
CID 3994534
2-[4,6-dichloro-2-(3-methoxy-4-phenylmethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4015261
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
2-[7-chloro-2-(4-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 4262211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid (CID 143618355) is 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid is O=C(O)Cc1c(-c2ccc(Cl)c(SNCc3cc(Cl)cc(Cl)c3)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid?
The InChIKey is LJKZKUZYQOCPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3N2O2S/c24-15-7-13(8-16(25)10-15)12-27-31-21-9-14(5-6-19(21)26)23-18(11-22(29)30)17-3-1-2-4-20(17)28-23/h1-10,27-28H,11-12H2,(H,29,30).
What are the key properties of 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid?
2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid has a molecular weight of 491.83 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-chloro-3-[(3,5-dichlorophenyl)methylamino]sulfanylphenyl]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 143618355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).