2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid

C25H25NO4 — CID 18351626

IUPAC2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCN2CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c27-24(28)18-30-23-13-7-12-22-21(23)14-15-26(22)16-17-29-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,25H,14-18H2,(H,27,28)
InChIKeyVTMVXFZHXJVXNE-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.32
Rot. Bonds9

About 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid

2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid (PubChem CID 18351626) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid
PubChem CID18351626
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCN2CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25NO4/c27-24(28)18-30-23-13-7-12-22-21(23)14-15-26(22)16-17-29-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,25H,14-18H2,(H,27,28)
InChIKeyVTMVXFZHXJVXNE-UHFFFAOYSA-N
XLogP4.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid (CID 18351626) is 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCN2CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid?
The InChIKey is VTMVXFZHXJVXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c27-24(28)18-30-23-13-7-12-22-21(23)14-15-26(22)16-17-29-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,25H,14-18H2,(H,27,28).
What are the key properties of 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid?
2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-benzhydryloxyethyl)-2,3-dihydroindol-4-yl]oxy]acetic acid is sourced from PubChem (CID 18351626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).