2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

C27H23NO6 — CID 56661510

IUPAC2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C27H23NO6/c1-16-13-18(32-15-26-33-23-9-5-6-10-24(23)34-26)11-12-19(16)27(31)28-17(2)21(14-25(29)30)20-7-3-4-8-22(20)28/h3-13,26H,14-15H2,1-2H3,(H,29,30)
InChIKeyZTMYNGIJGRJYSF-UHFFFAOYSA-N
MW457.48 g/mol
LogP4.75
Rot. Bonds6

About 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid

2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (PubChem CID 56661510) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
PubChem CID56661510
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Name2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid
SMILESCc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21
InChIInChI=1S/C27H23NO6/c1-16-13-18(32-15-26-33-23-9-5-6-10-24(23)34-26)11-12-19(16)27(31)28-17(2)21(14-25(29)30)20-7-3-4-8-22(20)28/h3-13,26H,14-15H2,1-2H3,(H,29,30)
InChIKeyZTMYNGIJGRJYSF-UHFFFAOYSA-N
XLogP4.75
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid (CID 56661510) is 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is Cc1cc(OCC2Oc3ccccc3O2)ccc1C(=O)n1c(C)c(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
The InChIKey is ZTMYNGIJGRJYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-16-13-18(32-15-26-33-23-9-5-6-10-24(23)34-26)11-12-19(16)27(31)28-17(2)21(14-25(29)30)20-7-3-4-8-22(20)28/h3-13,26H,14-15H2,1-2H3,(H,29,30).
What are the key properties of 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid?
2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid has a molecular weight of 457.48 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methylbenzoyl]-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 56661510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).