1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one

C23H26N2O2 — CID 54238378

IUPAC1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
SMILESCC(C)(C)NCCOc1ccc(C(=O)C=Cc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C23H26N2O2/c1-23(2,3)25-15-16-27-19-10-7-18(8-11-19)22(26)12-9-17-5-4-6-21-20(17)13-14-24-21/h4-14,24-25H,15-16H2,1-3H3
InChIKeyQOFADOLTHJGWSO-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.83
Rot. Bonds7

About 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one

1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one (PubChem CID 54238378) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
PubChem CID54238378
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
SMILESCC(C)(C)NCCOc1ccc(C(=O)C=Cc2cccc3[nH]ccc23)cc1
InChIInChI=1S/C23H26N2O2/c1-23(2,3)25-15-16-27-19-10-7-18(8-11-19)22(26)12-9-17-5-4-6-21-20(17)13-14-24-21/h4-14,24-25H,15-16H2,1-3H3
InChIKeyQOFADOLTHJGWSO-UHFFFAOYSA-N
XLogP4.83
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
CID 57320055
(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
2-[2-(tert-butylamino)ethoxy]-N-(1H-indol-4-yl)benzamide;hydrochloride
CID 3086997
3-(1H-indol-3-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3122026
4-prop-1-enyl-1H-indole
CID 77378608
1-(4-hydroxyphenyl)-7-(1H-indol-4-yl)hepta-1,6-diene-3,5-dione
CID 68551825
tert-butyl 2-[3-[3-(1H-indol-3-yl)prop-2-enoyl]phenoxy]acetate
CID 66704709
N-[3-[2-[1-(1H-indol-4-yl)ethenyl]phenoxy]propyl]-2-methylpropan-2-amine
CID 19800141
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one (CID 54238378) is 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one is CC(C)(C)NCCOc1ccc(C(=O)C=Cc2cccc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one?
The InChIKey is QOFADOLTHJGWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-23(2,3)25-15-16-27-19-10-7-18(8-11-19)22(26)12-9-17-5-4-6-21-20(17)13-14-24-21/h4-14,24-25H,15-16H2,1-3H3.
What are the key properties of 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one?
1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 54238378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).