2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid

C21H23NO4 — CID 18351684

IUPAC2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c1ccn2CCOCCCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-21(24)16-26-20-10-4-9-19-18(20)11-12-22(19)13-15-25-14-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12H,5,8,13-16H2,(H,23,24)
InChIKeyNPBGKGZUSWHSRO-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.75
Rot. Bonds10

About 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid

2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid (PubChem CID 18351684) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
PubChem CID18351684
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
SMILESO=C(O)COc1cccc2c1ccn2CCOCCCc1ccccc1
InChIInChI=1S/C21H23NO4/c23-21(24)16-26-20-10-4-9-19-18(20)11-12-22(19)13-15-25-14-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12H,5,8,13-16H2,(H,23,24)
InChIKeyNPBGKGZUSWHSRO-UHFFFAOYSA-N
XLogP3.75
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(3,3-diphenylpropoxy)ethyl]indol-4-yl]oxyacetic acid
CID 18351777
1-[2-(3-phenylpropoxy)ethyl]indol-4-ol
CID 18351773
4-propoxy-1-(2-propoxyethyl)indole
CID 106458022
1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
3-(4-propoxyindol-1-yl)propanoic acid
CID 83163575
4-bromo-1-(4-phenylbutyl)indole
CID 114334837
4-(4-methoxyindol-1-yl)butanoic acid
CID 83162861
N-cyclooctyl-2-[1-(2-methoxyethyl)indol-4-yl]oxyacetamide
CID 121239263
N,N-dimethyl-3-(4-phenylmethoxyindol-1-yl)propan-1-amine
CID 84571792
2-(4-phenylbutoxy)acetic acid
CID 24769508
2-[5-carbamoyl-9-(3-phenylpropyl)carbazol-4-yl]oxyacetic acid
CID 22740410
2-(4-ethoxyindol-1-yl)acetic acid
CID 83162473

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid (CID 18351684) is 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid is O=C(O)COc1cccc2c1ccn2CCOCCCc1ccccc1.
What is the InChIKey of 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
The InChIKey is NPBGKGZUSWHSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c23-21(24)16-26-20-10-4-9-19-18(20)11-12-22(19)13-15-25-14-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12H,5,8,13-16H2,(H,23,24).
What are the key properties of 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid?
2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid has a molecular weight of 353.42 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-phenylpropoxy)ethyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 18351684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).