3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid

C19H20N2O4 — CID 22570284

IUPAC3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid
SMILESNOCCOc1ccc2c(ccn2C(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c20-25-11-10-24-16-6-7-17-15(12-16)8-9-21(17)18(13-19(22)23)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,20H2,(H,22,23)
InChIKeyNQQVZGRJECGPLU-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.97
Rot. Bonds8

About 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid

3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid (PubChem CID 22570284) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid
PubChem CID22570284
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid
SMILESNOCCOc1ccc2c(ccn2C(CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H20N2O4/c20-25-11-10-24-16-6-7-17-15(12-16)8-9-21(17)18(13-19(22)23)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,20H2,(H,22,23)
InChIKeyNQQVZGRJECGPLU-UHFFFAOYSA-N
XLogP2.97
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-naphthalen-2-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 90743454
ethyl 3-[5-[2-[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-2-pyridinyl]ethoxy]indol-1-yl]-3-phenylpropanoate
CID 66819628
3-quinolin-3-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoic acid
CID 90744243
ethyl 2-(5-phenylmethoxyindol-1-yl)hexanoate
CID 66821164
ethyl 3-pyridin-4-yl-3-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate
CID 67426707
2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282497
(2R)-2-(5-methoxyindol-1-yl)-4-methylpentanoic acid
CID 114282498
methane;(1S,2R)-3-(methylamino)-1-phenyl-1-[5-(2-phenylethoxy)indol-1-yl]propan-2-ol;sulfane
CID 157086030
ethyl 3-(3-methoxyphenyl)-3-[5-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]indol-1-yl]propanoate
CID 91538242
3-[5-[2-[6-(methylamino)-2-pyridinyl]ethoxy]indol-1-yl]octanoic acid
CID 142158782
[4-(2-aminooxyethoxy)phenyl]-phenylmethanone
CID 122389379
[(2R,3S)-2-hydroxy-3-[5-[(4-methoxyphenyl)methoxy]indol-1-yl]-3-phenylpropyl]-methylcarbamic acid
CID 69457423

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid (CID 22570284) is 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid is NOCCOc1ccc2c(ccn2C(CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid?
The InChIKey is NQQVZGRJECGPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c20-25-11-10-24-16-6-7-17-15(12-16)8-9-21(17)18(13-19(22)23)14-4-2-1-3-5-14/h1-9,12,18H,10-11,13,20H2,(H,22,23).
What are the key properties of 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid?
3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid has a molecular weight of 340.38 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-aminooxyethoxy)indol-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 22570284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).