1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid

C23H25NO5 — CID 123187448

IUPAC1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCOC[C@@H](C=O)Oc1ccc([C@H](C)n2c(C)c(C)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H25NO5/c1-14-15(2)24(22-10-7-18(23(26)27)11-21(14)22)16(3)17-5-8-19(9-6-17)29-20(12-25)13-28-4/h5-12,16,20H,13H2,1-4H3,(H,26,27)/t16-,20+/m0/s1
InChIKeySQMNISVGCLLIII-OXJNMPFZSA-N
MW395.46 g/mol
LogP4.16
Rot. Bonds8

About 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid

1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid (PubChem CID 123187448) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid
PubChem CID123187448
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid
SMILESCOC[C@@H](C=O)Oc1ccc([C@H](C)n2c(C)c(C)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C23H25NO5/c1-14-15(2)24(22-10-7-18(23(26)27)11-21(14)22)16(3)17-5-8-19(9-6-17)29-20(12-25)13-28-4/h5-12,16,20H,13H2,1-4H3,(H,26,27)/t16-,20+/m0/s1
InChIKeySQMNISVGCLLIII-OXJNMPFZSA-N
XLogP4.16
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
CID 115942933
7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
CID 54041408
3-(2-aminoethyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944293
3-(3-hydroxypropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944291
3-(3-aminopropyl)-2-methyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944292
1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
3-[1-(4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazoline-7-carboxylic acid
CID 56771852
1-[[2-chloro-3-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 89283209
3-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-2-fluorobut-2-enoic acid
CID 70158025
3-(1-methoxypropan-2-yl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82781664

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid?
The IUPAC name of 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid (CID 123187448) is 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid.
What is the SMILES notation for 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid?
The canonical SMILES for 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid is COC[C@@H](C=O)Oc1ccc([C@H](C)n2c(C)c(C)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid?
The InChIKey is SQMNISVGCLLIII-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-15(2)24(22-10-7-18(23(26)27)11-21(14)22)16(3)17-5-8-19(9-6-17)29-20(12-25)13-28-4/h5-12,16,20H,13H2,1-4H3,(H,26,27)/t16-,20+/m0/s1.
What are the key properties of 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid?
1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[(2S)-1-methoxy-3-oxopropan-2-yl]oxyphenyl]ethyl]-2,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 123187448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).