[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H23NO4S — CID 7400010

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(C)s1
InChIInChI=1S/C22H23NO4S/c1-12-11-17(15(4)28-12)19(24)9-10-20(25)27-14(3)22(26)21-13(2)23-18-8-6-5-7-16(18)21/h5-8,11,14,23H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIGTQANZQMHHAIP-AWEZNQCLSA-N
MW397.50 g/mol
LogP4.93
Rot. Bonds7

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 7400010) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID7400010
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(C)s1
InChIInChI=1S/C22H23NO4S/c1-12-11-17(15(4)28-12)19(24)9-10-20(25)27-14(3)22(26)21-13(2)23-18-8-6-5-7-16(18)21/h5-8,11,14,23H,9-10H2,1-4H3/t14-/m0/s1
InChIKeyIGTQANZQMHHAIP-AWEZNQCLSA-N
XLogP4.93
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829214
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 8879800
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
CID 7189745
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2081390
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701235
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 7599860
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 5132538
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2082269
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399903
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821861

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 7400010) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is Cc1cc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)c(C)s1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is IGTQANZQMHHAIP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-12-11-17(15(4)28-12)19(24)9-10-20(25)27-14(3)22(26)21-13(2)23-18-8-6-5-7-16(18)21/h5-8,11,14,23H,9-10H2,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 397.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 7400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).