2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid

C13H14ClNO3 — CID 113398041

IUPAC2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
SMILESCCOc1ccc2c(ccn2CC(Cl)C(=O)O)c1
InChIInChI=1S/C13H14ClNO3/c1-2-18-10-3-4-12-9(7-10)5-6-15(12)8-11(14)13(16)17/h3-7,11H,2,8H2,1H3,(H,16,17)
InChIKeyKPKVZCVPKANMEG-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.73
Rot. Bonds5

About 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid

2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid (PubChem CID 113398041) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
PubChem CID113398041
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid
SMILESCCOc1ccc2c(ccn2CC(Cl)C(=O)O)c1
InChIInChI=1S/C13H14ClNO3/c1-2-18-10-3-4-12-9(7-10)5-6-15(12)8-11(14)13(16)17/h3-7,11H,2,8H2,1H3,(H,16,17)
InChIKeyKPKVZCVPKANMEG-UHFFFAOYSA-N
XLogP2.73
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-ethoxyindol-1-yl)-3-hydroxybutanoate
CID 82771296
(Z)-4-(5-ethoxyindol-1-yl)-2-ethylbut-2-enoic acid
CID 80643451
(Z)-4-(5-ethoxyindol-1-yl)-2-methylbut-2-enoic acid
CID 80643016
1-(5-ethoxyindol-1-yl)-3-methylpentan-2-one
CID 80643029
4-(5-ethoxyindol-1-yl)butan-2-ol
CID 116624097
ethyl 4-(5-ethoxyindol-1-yl)-3-oxobutanoate
CID 80649255
4-[3-(5-ethoxyindol-1-yl)propoxy]benzoic acid
CID 110830964
2-[1-[(5-ethoxyindol-1-yl)methyl]cyclopropyl]acetic acid
CID 80643258
5-ethoxy-1-(3-methylbutyl)indole
CID 110830943
3-(5-ethoxyindol-1-yl)propanal
CID 80643533
N-cyclopropyl-2-(5-ethoxyindol-1-yl)-N-ethylacetamide
CID 116623952
1-cyclohexyl-2-(5-ethoxyindol-1-yl)ethanone
CID 104751578

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid?
The IUPAC name of 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid (CID 113398041) is 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid?
The canonical SMILES for 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid is CCOc1ccc2c(ccn2CC(Cl)C(=O)O)c1.
What is the InChIKey of 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid?
The InChIKey is KPKVZCVPKANMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-2-18-10-3-4-12-9(7-10)5-6-15(12)8-11(14)13(16)17/h3-7,11H,2,8H2,1H3,(H,16,17).
What are the key properties of 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid?
2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid has a molecular weight of 267.71 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-ethoxyindol-1-yl)propanoic acid is sourced from PubChem (CID 113398041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).