2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H28NO4- — CID 172638098

IUPAC2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H29NO4/c1-28(2,3)33-26(27(30)31)25-24(20-14-16-21(32-4)17-15-20)22-12-8-9-13-23(22)29(25)18-19-10-6-5-7-11-19/h5-17,26H,18H2,1-4H3,(H,30,31)/p-1
InChIKeySPUJZRVGXKLQAM-UHFFFAOYSA-M
MW442.54 g/mol
LogP4.97
Rot. Bonds7

About 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 172638098) has the molecular formula C28H28NO4- and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID172638098
Molecular FormulaC28H28NO4-
Molecular Weight442.54 g/mol
Exact Mass442.20
IUPAC Name2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])n(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C28H29NO4/c1-28(2,3)33-26(27(30)31)25-24(20-14-16-21(32-4)17-15-20)22-12-8-9-13-23(22)29(25)18-19-10-6-5-7-11-19/h5-17,26H,18H2,1-4H3,(H,30,31)/p-1
InChIKeySPUJZRVGXKLQAM-UHFFFAOYSA-M
XLogP4.97
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 172638098) is 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COc1ccc(-c2c(C(OC(C)(C)C)C(=O)[O-])n(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SPUJZRVGXKLQAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29NO4/c1-28(2,3)33-26(27(30)31)25-24(20-14-16-21(32-4)17-15-20)22-12-8-9-13-23(22)29(25)18-19-10-6-5-7-11-19/h5-17,26H,18H2,1-4H3,(H,30,31)/p-1.
What are the key properties of 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 442.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(4-methoxyphenyl)indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 172638098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).