2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid

C13H12Cl2N2O3 — CID 3296637

IUPAC2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(Cl)Cl
InChIInChI=1S/C13H12Cl2N2O3/c14-11(15)12(18)17-10(13(19)20)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-11,16H,5H2,(H,17,18)(H,19,20)
InChIKeyFFHVZDPRFGMVIM-UHFFFAOYSA-N
MW315.16 g/mol
LogP2.08
Rot. Bonds5

About 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid

2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 3296637) has the molecular formula C13H12Cl2N2O3 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID3296637
Molecular FormulaC13H12Cl2N2O3
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(Cl)Cl
InChIInChI=1S/C13H12Cl2N2O3/c14-11(15)12(18)17-10(13(19)20)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-11,16H,5H2,(H,17,18)(H,19,20)
InChIKeyFFHVZDPRFGMVIM-UHFFFAOYSA-N
XLogP2.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957
(2S)-2-[[(2R)-2-(deuterioamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 139625493
2-[[(2S)-2-aminobutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 79023880
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 102051767
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71471629
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid (CID 3296637) is 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(Cl)Cl.
What is the InChIKey of 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FFHVZDPRFGMVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O3/c14-11(15)12(18)17-10(13(19)20)5-7-6-16-9-4-2-1-3-8(7)9/h1-4,6,10-11,16H,5H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid?
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 315.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 3296637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).