tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate

C23H23NO4 — CID 66704709

IUPACtert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)C=Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H23NO4/c1-23(2,3)28-22(26)15-27-18-8-6-7-16(13-18)21(25)12-11-17-14-24-20-10-5-4-9-19(17)20/h4-14,24H,15H2,1-3H3
InChIKeyBMZYHUNLEAZJOH-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.78
Rot. Bonds6

About tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate

tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate (PubChem CID 66704709) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate
PubChem CID66704709
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Nametert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cccc(C(=O)C=Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C23H23NO4/c1-23(2,3)28-22(26)15-27-18-8-6-7-16(13-18)21(25)12-11-17-14-24-20-10-5-4-9-19(17)20/h4-14,24H,15H2,1-3H3
InChIKeyBMZYHUNLEAZJOH-UHFFFAOYSA-N
XLogP4.78
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1H-indol-3-yl)-1-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 171349643
1-(3-bromophenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 85232827
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 78319229
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312
1,3-bis(1H-indol-3-yl)prop-2-en-1-one
CID 4206840
2-(4-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319228
(E)-1-anthracen-9-yl-3-(1H-indol-3-yl)prop-2-en-1-one
CID 122220626
2-(2-fluorophenyl)-N-[3-[(E)-3-(1H-indol-3-yl)prop-2-enoyl]phenyl]acetamide
CID 78319230
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(1H-indol-3-yl)prop-2-en-1-one
CID 15080381
tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 10040581
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 75918815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate (CID 66704709) is tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1cccc(C(=O)C=Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate?
The InChIKey is BMZYHUNLEAZJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO4/c1-23(2,3)28-22(26)15-27-18-8-6-7-16(13-18)21(25)12-11-17-14-24-20-10-5-4-9-19(17)20/h4-14,24H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate?
tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate has a molecular weight of 377.44 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate is sourced from PubChem (CID 66704709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).