6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid

C22H16ClNO3S — CID 142454192

IUPAC6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Sc3ccc(Oc4ccccc4)cc3)cc(Cl)cc21
InChIInChI=1S/C22H16ClNO3S/c1-24-19-11-14(23)12-21(18(19)13-20(24)22(25)26)28-17-9-7-16(8-10-17)27-15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)
InChIKeyBVBUIFYQWBNTFR-UHFFFAOYSA-N
MW409.89 g/mol
LogP6.47
Rot. Bonds5

About 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid

6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid (PubChem CID 142454192) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
PubChem CID142454192
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)cc2c(Sc3ccc(Oc4ccccc4)cc3)cc(Cl)cc21
InChIInChI=1S/C22H16ClNO3S/c1-24-19-11-14(23)12-21(18(19)13-20(24)22(25)26)28-17-9-7-16(8-10-17)27-15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26)
InChIKeyBVBUIFYQWBNTFR-UHFFFAOYSA-N
XLogP6.47
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-oxo-6-phenoxyquinoline-2-carboxylic acid
CID 82251488
6-chloro-4-[4-(4-chlorophenoxy)phenyl]sulfanyl-1H-indole-2-carboxylic acid
CID 135358772
4-chloro-6-[4-(hydroxymethyl)phenoxy]-1-methylindole-2-carboxylic acid
CID 140972332
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
3-[4-[4-(2,3-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434742
S-(4-phenoxyphenyl) 2,3-dimethylbutanethioate
CID 147248202
1-chloro-4-(2-phenoxyphenyl)sulfanylbenzene
CID 175940509
4-(4-chlorophenyl)sulfanyl-6-fluoro-1-methylquinolin-2-one
CID 24895946
3-[4-[4-(3,4-dicarboxyphenyl)sulfanylphenoxy]phenyl]sulfanylphthalic acid
CID 21434752
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-amino-1-methylindole-2-carboxylic acid
CID 84771435
2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetic acid
CID 15125729

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid (CID 142454192) is 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid is Cn1c(C(=O)O)cc2c(Sc3ccc(Oc4ccccc4)cc3)cc(Cl)cc21.
What is the InChIKey of 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
The InChIKey is BVBUIFYQWBNTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c1-24-19-11-14(23)12-21(18(19)13-20(24)22(25)26)28-17-9-7-16(8-10-17)27-15-5-3-2-4-6-15/h2-13H,1H3,(H,25,26).
What are the key properties of 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid?
6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid has a molecular weight of 409.89 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-4-(4-phenoxyphenyl)sulfanylindole-2-carboxylic acid is sourced from PubChem (CID 142454192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).