2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide

C22H23FN2O2S — CID 91357277

IUPAC2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
SMILESCCCC(C(N)=O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H23FN2O2S/c1-4-5-15(21(24)27)20-13(3)25(18-11-17(23)19(26)10-16(18)20)22(28)14-8-6-12(2)7-9-14/h6-11,15,26H,4-5H2,1-3H3,(H2,24,27)
InChIKeyHXJHEYBAWCOZEL-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.70
Rot. Bonds5

About 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide

2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide (PubChem CID 91357277) has the molecular formula C22H23FN2O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide.

Molecular Properties

Compound Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
PubChem CID91357277
Molecular FormulaC22H23FN2O2S
Molecular Weight398.50 g/mol
Exact Mass398.15
IUPAC Name2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide
SMILESCCCC(C(N)=O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12
InChIInChI=1S/C22H23FN2O2S/c1-4-5-15(21(24)27)20-13(3)25(18-11-17(23)19(26)10-16(18)20)22(28)14-8-6-12(2)7-9-14/h6-11,15,26H,4-5H2,1-3H3,(H2,24,27)
InChIKeyHXJHEYBAWCOZEL-UHFFFAOYSA-N
XLogP4.70
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.70
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]propanoic acid
CID 87990126
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanoic acid
CID 87855137
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]hexanamide
CID 91439556
2-[1-(3,4-difluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 91536323
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
2-[1-(4-bromobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanamide
CID 90943621
(4S)-4-[1-(3,4-dichlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]pentanamide
CID 69485632
ethyl (2S)-2-[1-(3-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoate
CID 69487419
2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]propanoic acid
CID 59029121

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide?
The IUPAC name of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide (CID 91357277) is 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide.
What is the SMILES notation for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide?
The canonical SMILES for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide is CCCC(C(N)=O)c1c(C)n(C(=S)c2ccc(C)cc2)c2cc(F)c(O)cc12.
What is the InChIKey of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide?
The InChIKey is HXJHEYBAWCOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2S/c1-4-5-15(21(24)27)20-13(3)25(18-11-17(23)19(26)10-16(18)20)22(28)14-8-6-12(2)7-9-14/h6-11,15,26H,4-5H2,1-3H3,(H2,24,27).
What are the key properties of 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide?
2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide has a molecular weight of 398.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]pentanamide is sourced from PubChem (CID 91357277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).