3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

C26H33N3O4 — CID 89209048

IUPAC3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESNc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)ccc1C1CCCCC1
InChIInChI=1S/C26H33N3O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17,27H2,(H,31,32)
InChIKeyOGXKXPSULLNCOT-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.85
Rot. Bonds9

About 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid

3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 89209048) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
PubChem CID89209048
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
SMILESNc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)ccc1C1CCCCC1
InChIInChI=1S/C26H33N3O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17,27H2,(H,31,32)
InChIKeyOGXKXPSULLNCOT-UHFFFAOYSA-N
XLogP3.85
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 89209048) is 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is Nc1cc(COc2ccc3c(c2)CCN3C(=O)CNCCC(=O)O)ccc1C1CCCCC1.
What is the InChIKey of 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is OGXKXPSULLNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c27-23-14-18(6-8-22(23)19-4-2-1-3-5-19)17-33-21-7-9-24-20(15-21)11-13-29(24)25(30)16-28-12-10-26(31)32/h6-9,14-15,19,28H,1-5,10-13,16-17,27H2,(H,31,32).
What are the key properties of 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 451.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(3-amino-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 89209048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).