cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate

C24H24FNO3S — CID 91047057

IUPACcyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
SMILESCOc1cc2c(CC(=O)OC3CCC3)c(C)n(C(=S)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C24H24FNO3S/c1-14-7-9-16(10-8-14)24(30)26-15(2)18(12-23(27)29-17-5-4-6-17)19-11-22(28-3)20(25)13-21(19)26/h7-11,13,17H,4-6,12H2,1-3H3
InChIKeyYTPITROHLORZHN-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.27
Rot. Bonds5

About cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate

cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate (PubChem CID 91047057) has the molecular formula C24H24FNO3S and a molecular weight of 425.53 g/mol. Its IUPAC name is cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate.

Molecular Properties

Compound Namecyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
PubChem CID91047057
Molecular FormulaC24H24FNO3S
Molecular Weight425.53 g/mol
Exact Mass425.15
IUPAC Namecyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
SMILESCOc1cc2c(CC(=O)OC3CCC3)c(C)n(C(=S)c3ccc(C)cc3)c2cc1F
InChIInChI=1S/C24H24FNO3S/c1-14-7-9-16(10-8-14)24(30)26-15(2)18(12-23(27)29-17-5-4-6-17)19-11-22(28-3)20(25)13-21(19)26/h7-11,13,17H,4-6,12H2,1-3H3
InChIKeyYTPITROHLORZHN-UHFFFAOYSA-N
XLogP5.27
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclobutyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetate
CID 91054954
propan-2-yl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 90827726
2-[1-(cyclobutanecarbonyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 67243595
propyl 2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate
CID 91062954
cyclopentyl 2-[1-(3,4-difluorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 90925820
cyclobutyl 2-[6-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 90982854
propyl 2-[6-fluoro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 90753955
2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetaldehyde
CID 87855138
2-[6-fluoro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 18453961
N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
CID 87854240
2-[1-(4-cyanobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453572
2-[[2-[6-fluoro-5-hydroxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetyl]amino]-2-methylpropanoic acid
CID 87854184

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The IUPAC name of cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate (CID 91047057) is cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate.
What is the SMILES notation for cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The canonical SMILES for cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate is COc1cc2c(CC(=O)OC3CCC3)c(C)n(C(=S)c3ccc(C)cc3)c2cc1F.
What is the InChIKey of cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
The InChIKey is YTPITROHLORZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3S/c1-14-7-9-16(10-8-14)24(30)26-15(2)18(12-23(27)29-17-5-4-6-17)19-11-22(28-3)20(25)13-21(19)26/h7-11,13,17H,4-6,12H2,1-3H3.
What are the key properties of cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate?
cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate has a molecular weight of 425.53 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[6-fluoro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetate is sourced from PubChem (CID 91047057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).