1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid

C18H13Cl2NO4 — CID 99969716

IUPAC1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)n1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO4/c1-10(25-16-7-6-11(19)8-14(16)20)17(22)21-9-13(18(23)24)12-4-2-3-5-15(12)21/h2-10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyAJYIIKLEAQVHSE-JTQLQIEISA-N
MW378.21 g/mol
LogP4.75
Rot. Bonds4

About 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid

1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid (PubChem CID 99969716) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid
PubChem CID99969716
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)n1cc(C(=O)O)c2ccccc21
InChIInChI=1S/C18H13Cl2NO4/c1-10(25-16-7-6-11(19)8-14(16)20)17(22)21-9-13(18(23)24)12-4-2-3-5-15(12)21/h2-10H,1H3,(H,23,24)/t10-/m0/s1
InChIKeyAJYIIKLEAQVHSE-JTQLQIEISA-N
XLogP4.75
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,4-dichlorophenoxy)propanoyl]-2-methylindole-3-carbaldehyde
CID 102552616
2-(2,4-dichlorophenoxy)-1-phenothiazin-10-ylpropan-1-one
CID 2898826
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-[[2-(2,4-dichlorophenoxy)propanoylamino]carbamoyl]benzoic acid
CID 3349728
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 17308648
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
2-(2,4-dichlorophenoxy)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 3717576
(2S)-2-(2,4-dichlorophenoxy)-2-phenylacetic acid
CID 42233563
4-chloro-2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoic acid
CID 2943352

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid (CID 99969716) is 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)n1cc(C(=O)O)c2ccccc21.
What is the InChIKey of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid?
The InChIKey is AJYIIKLEAQVHSE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c1-10(25-16-7-6-11(19)8-14(16)20)17(22)21-9-13(18(23)24)12-4-2-3-5-15(12)21/h2-10H,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid?
1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid has a molecular weight of 378.21 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]indole-3-carboxylic acid is sourced from PubChem (CID 99969716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).