2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid

C22H22ClNO3S — CID 87855137

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(O)cc12
InChIInChI=1S/C22H22ClNO3S/c1-4-5-15(22(26)27)20-13(3)24(18-11-17(23)19(25)10-16(18)20)21(28)14-8-6-12(2)7-9-14/h6-11,15,25H,4-5H2,1-3H3,(H,26,27)
InChIKeyIWZNUGUOEJSUKD-UHFFFAOYSA-N
MW415.94 g/mol
LogP5.81
Rot. Bonds5

About 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid

2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid (PubChem CID 87855137) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid
PubChem CID87855137
Molecular FormulaC22H22ClNO3S
Molecular Weight415.94 g/mol
Exact Mass415.10
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(O)cc12
InChIInChI=1S/C22H22ClNO3S/c1-4-5-15(22(26)27)20-13(3)24(18-11-17(23)19(25)10-16(18)20)21(28)14-8-6-12(2)7-9-14/h6-11,15,25H,4-5H2,1-3H3,(H,26,27)
InChIKeyIWZNUGUOEJSUKD-UHFFFAOYSA-N
XLogP5.81
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.94
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]butanoic acid
CID 87990118
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
CID 91357277
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]propanoic acid
CID 87990126
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
CID 87854240
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 87854184
3-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]propanoic acid
CID 87990180
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid (CID 87855137) is 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(Cl)c(O)cc12.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid?
The InChIKey is IWZNUGUOEJSUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-4-5-15(22(26)27)20-13(3)24(18-11-17(23)19(25)10-16(18)20)21(28)14-8-6-12(2)7-9-14/h6-11,15,25H,4-5H2,1-3H3,(H,26,27).
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid?
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid has a molecular weight of 415.94 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid is sourced from PubChem (CID 87855137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).