6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid

C21H13Cl2NO3S — CID 135358772

IUPAC6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Sc3ccc(Oc4ccc(Cl)cc4)cc3)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H13Cl2NO3S/c22-12-1-3-14(4-2-12)27-15-5-7-16(8-6-15)28-20-10-13(23)9-18-17(20)11-19(24-18)21(25)26/h1-11,24H,(H,25,26)
InChIKeyYHFWDPQTEJRYHP-UHFFFAOYSA-N
MW430.31 g/mol
LogP7.12
Rot. Bonds5

About 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid

6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid (PubChem CID 135358772) has the molecular formula C21H13Cl2NO3S and a molecular weight of 430.31 g/mol. Its IUPAC name is 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid
PubChem CID135358772
Molecular FormulaC21H13Cl2NO3S
Molecular Weight430.31 g/mol
Exact Mass429.00
IUPAC Name6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Sc3ccc(Oc4ccc(Cl)cc4)cc3)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H13Cl2NO3S/c22-12-1-3-14(4-2-12)27-15-5-7-16(8-6-15)28-20-10-13(23)9-18-17(20)11-19(24-18)21(25)26/h1-11,24H,(H,25,26)
InChIKeyYHFWDPQTEJRYHP-UHFFFAOYSA-N
XLogP7.12
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.31
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-4-phenoxy-1H-indole-2-carboxylic acid
CID 135358549
6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
CID 142454192
6-chloro-4-phenyl-1H-indole-2-carboxylic acid
CID 135358555
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
6-chloro-4-(4-cyclohexylphenoxy)-1H-indole-2-carboxylic acid
CID 135358366
tert-butyl 4-[6-chloro-4-(2,4-dichlorophenyl)sulfanyl-1H-indole-2-carbonyl]piperazine-1-carboxylate
CID 135358823
4-phenoxy-1H-indole-2-carboxylic acid
CID 59600239
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
1-chloro-4-(2-phenoxyphenyl)sulfanylbenzene
CID 175940509
3-(4-chlorophenyl)sulfanyl-2-oxo-1H-quinoline-4-carboxylic acid
CID 90645721
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid (CID 135358772) is 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(Sc3ccc(Oc4ccc(Cl)cc4)cc3)cc(Cl)cc2[nH]1.
What is the InChIKey of 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is YHFWDPQTEJRYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2NO3S/c22-12-1-3-14(4-2-12)27-15-5-7-16(8-6-15)28-20-10-13(23)9-18-17(20)11-19(24-18)21(25)26/h1-11,24H,(H,25,26).
What are the key properties of 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid?
6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 430.31 g/mol, XLogP of 7.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 135358772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).