(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid

C21H20ClNO4 — CID 158508108

IUPAC(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid
SMILESCC(Oc1ccccc1)C(=O)C[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O
InChIInChI=1S/C21H20ClNO4/c1-13(27-18-5-3-2-4-6-18)20(24)12-15(21(25)26)11-17-10-14-9-16(22)7-8-19(14)23-17/h2-10,13,15,23H,11-12H2,1H3,(H,25,26)/t13?,15-/m0/s1
InChIKeyHSIWHBRQJGNWHP-WUJWULDRSA-N
MW385.85 g/mol
LogP4.49
Rot. Bonds8

About (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid

(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid (PubChem CID 158508108) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid
PubChem CID158508108
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid
SMILESCC(Oc1ccccc1)C(=O)C[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O
InChIInChI=1S/C21H20ClNO4/c1-13(27-18-5-3-2-4-6-18)20(24)12-15(21(25)26)11-17-10-14-9-16(22)7-8-19(14)23-17/h2-10,13,15,23H,11-12H2,1H3,(H,25,26)/t13?,15-/m0/s1
InChIKeyHSIWHBRQJGNWHP-WUJWULDRSA-N
XLogP4.49
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid
CID 96820552
5-chloro-2-(propan-2-yloxymethyl)-1H-indole
CID 117176868
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
5-chloro-2-(ethoxymethyl)-1H-indole
CID 117176866
methyl 2-benzyl-3-(5-phenylmethoxy-1H-indol-2-yl)propanoate
CID 22570321
3-(3-chlorophenoxy)-1-(2-fluorophenyl)butan-2-one
CID 105079215
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-(bromomethyl)-5-chloro-1H-indole
CID 119086448
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
(2R)-N-(2,5-dichlorophenyl)-2-phenoxypropanamide
CID 7723452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid?
The IUPAC name of (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid (CID 158508108) is (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid.
What is the SMILES notation for (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid?
The canonical SMILES for (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid is CC(Oc1ccccc1)C(=O)C[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid?
The InChIKey is HSIWHBRQJGNWHP-WUJWULDRSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13(27-18-5-3-2-4-6-18)20(24)12-15(21(25)26)11-17-10-14-9-16(22)7-8-19(14)23-17/h2-10,13,15,23H,11-12H2,1H3,(H,25,26)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid?
(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid has a molecular weight of 385.85 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid is sourced from PubChem (CID 158508108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).