[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate

C25H27NO5 — CID 7189745

IUPAC[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H27NO5/c1-4-15-30-19-11-9-18(10-12-19)22(27)13-14-23(28)31-17(3)25(29)24-16(2)26-21-8-6-5-7-20(21)24/h5-12,17,26H,4,13-15H2,1-3H3/t17-/m0/s1
InChIKeyQESGQJICAMNFGY-KRWDZBQOSA-N
MW421.49 g/mol
LogP5.04
Rot. Bonds10

About [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 7189745) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
PubChem CID7189745
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate
SMILESCCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C25H27NO5/c1-4-15-30-19-11-9-18(10-12-19)22(27)13-14-23(28)31-17(3)25(29)24-16(2)26-21-8-6-5-7-20(21)24/h5-12,17,26H,4,13-15H2,1-3H3/t17-/m0/s1
InChIKeyQESGQJICAMNFGY-KRWDZBQOSA-N
XLogP5.04
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate with MolForge

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Related Compounds

[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829214
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848272
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7400010
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701235
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 2081390
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(3-acetylphenoxy)acetate
CID 7903037
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 7599860
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889689
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 7902864
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 16522679
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 16516112
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416232

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The IUPAC name of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 7189745) is [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate.
What is the SMILES notation for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The canonical SMILES for [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)O[C@@H](C)C(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
The InChIKey is QESGQJICAMNFGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-15-30-19-11-9-18(10-12-19)22(27)13-14-23(28)31-17(3)25(29)24-16(2)26-21-8-6-5-7-20(21)24/h5-12,17,26H,4,13-15H2,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate?
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 421.49 g/mol, XLogP of 5.04, 10 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-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 7189745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).