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

C23H26N2O2 — CID 57320055

IUPAC3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCC(C)CNCCOc1ccccc1C(=O)C=Cc1cccc2[nH]ccc12
InChIInChI=1S/C23H26N2O2/c1-17(2)16-24-14-15-27-23-9-4-3-7-20(23)22(26)11-10-18-6-5-8-21-19(18)12-13-25-21/h3-13,17,24-25H,14-16H2,1-2H3
InChIKeyWJIDKOSONGUETG-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.69
Rot. Bonds9

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

3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one (PubChem CID 57320055) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
PubChem CID57320055
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one
SMILESCC(C)CNCCOc1ccccc1C(=O)C=Cc1cccc2[nH]ccc12
InChIInChI=1S/C23H26N2O2/c1-17(2)16-24-14-15-27-23-9-4-3-7-20(23)22(26)11-10-18-6-5-8-21-19(18)12-13-25-21/h3-13,17,24-25H,14-16H2,1-2H3
InChIKeyWJIDKOSONGUETG-UHFFFAOYSA-N
XLogP4.69
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.69
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

3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-ol
CID 57312557
1-[4-[2-(tert-butylamino)ethoxy]phenyl]-3-(1H-indol-4-yl)prop-2-en-1-one
CID 54238378
(E)-3-(1H-indol-4-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 127049070
(1E,4E)-1,5-bis(1H-indol-4-yl)penta-1,4-dien-3-one
CID 176830385
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
2-[2-(tert-butylamino)ethoxy]-N-(1H-indol-4-yl)benzamide;hydrochloride
CID 3086997
[2-(3-chloropropoxy)phenyl]-(1H-indol-4-yl)methanone
CID 14880470
N-(2-methylpropyl)-5-(2-prop-1-enylphenoxy)pentan-1-amine
CID 76997566
4-(3-methylbutoxy)-1H-indole
CID 141124794
N-[3-[2-[1-(1H-indol-4-yl)ethenyl]phenoxy]propyl]-2-methylpropan-2-amine
CID 19800141
N-[2-(2-ethoxyphenoxy)ethyl]-2-methylpropan-1-amine
CID 62454697
(E)-3-(1H-indol-3-yl)-1-naphthalen-1-ylprop-2-en-1-one
CID 6249312

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one (CID 57320055) is 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one is CC(C)CNCCOc1ccccc1C(=O)C=Cc1cccc2[nH]ccc12.
What is the InChIKey of 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is WJIDKOSONGUETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-17(2)16-24-14-15-27-23-9-4-3-7-20(23)22(26)11-10-18-6-5-8-21-19(18)12-13-25-21/h3-13,17,24-25H,14-16H2,1-2H3.
What are the key properties of 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one?
3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-4-yl)-1-[2-[2-(2-methylpropylamino)ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 57320055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).