2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

C25H23NO4 — CID 118726612

IUPAC2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C25H23NO4/c1-17-14-26(23-9-8-21(13-22(17)23)30-16-25(28)29)15-19-7-10-24(27)20(12-19)11-18-5-3-2-4-6-18/h2-10,12-14,27H,11,15-16H2,1H3,(H,28,29)
InChIKeyJPWASSPFVOQUGD-UHFFFAOYSA-N
MW401.46 g/mol
LogP4.76
Rot. Bonds7

About 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid

2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (PubChem CID 118726612) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
PubChem CID118726612
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid
SMILESCc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12
InChIInChI=1S/C25H23NO4/c1-17-14-26(23-9-8-21(13-22(17)23)30-16-25(28)29)15-19-7-10-24(27)20(12-19)11-18-5-3-2-4-6-18/h2-10,12-14,27H,11,15-16H2,1H3,(H,28,29)
InChIKeyJPWASSPFVOQUGD-UHFFFAOYSA-N
XLogP4.76
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid (CID 118726612) is 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is Cc1cn(Cc2ccc(O)c(Cc3ccccc3)c2)c2ccc(OCC(=O)O)cc12.
What is the InChIKey of 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
The InChIKey is JPWASSPFVOQUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-14-26(23-9-8-21(13-22(17)23)30-16-25(28)29)15-19-7-10-24(27)20(12-19)11-18-5-3-2-4-6-18/h2-10,12-14,27H,11,15-16H2,1H3,(H,28,29).
What are the key properties of 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid?
2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid has a molecular weight of 401.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-benzyl-4-hydroxyphenyl)methyl]-3-methylindol-5-yl]oxyacetic acid is sourced from PubChem (CID 118726612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).