1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid

C18H22N2O3 — CID 118402250

IUPAC1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H22N2O3/c1-2-3-15-13-20(7-6-19-8-10-23-11-9-19)17-5-4-14(18(21)22)12-16(15)17/h2,4-5,12-13H,1,3,6-11H2,(H,21,22)
InChIKeyHEBIJSXLOIHPJM-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.40
Rot. Bonds6

About 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid

1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid (PubChem CID 118402250) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
PubChem CID118402250
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid
SMILESC=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)O)cc12
InChIInChI=1S/C18H22N2O3/c1-2-3-15-13-20(7-6-19-8-10-23-11-9-19)17-5-4-14(18(21)22)12-16(15)17/h2,4-5,12-13H,1,3,6-11H2,(H,21,22)
InChIKeyHEBIJSXLOIHPJM-UHFFFAOYSA-N
XLogP2.40
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindol-5-yl]-2-oxoethyl]-4-phenylphenyl]carbamate
CID 160565573
3-cyclopropyl-1-(2-morpholin-4-ylethyl)indole-5-carboxylic acid
CID 90128383
tert-butyl N-[2-[[1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carbonyl]amino]-4-phenylphenyl]carbamate
CID 90129724
1-methyl-3-(morpholin-4-ylmethyl)indole-5-carboxylic acid
CID 117175278
1-(2-aminoethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946975
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83947008
3-(morpholin-4-ylmethyl)-1-propan-2-ylindole-5-carboxylic acid
CID 117175764
3-(2-aminoethyl)-1-(3-aminopropyl)indole-5-carboxylic acid
CID 83963355
3-bromo-4-(2-morpholin-4-ylethyl)benzoic acid
CID 70093082
3-(morpholin-4-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174369
(4-fluorophenyl)-[1-(2-morpholin-4-ylethyl)indol-3-yl]methanone
CID 170857357
1-(2-morpholin-4-ylethyl)-4-propan-2-ylindole-6-carboxylic acid
CID 159387735

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid (CID 118402250) is 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid is C=CCc1cn(CCN2CCOCC2)c2ccc(C(=O)O)cc12.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid?
The InChIKey is HEBIJSXLOIHPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-2-3-15-13-20(7-6-19-8-10-23-11-9-19)17-5-4-14(18(21)22)12-16(15)17/h2,4-5,12-13H,1,3,6-11H2,(H,21,22).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid?
1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-prop-2-enylindole-5-carboxylic acid is sourced from PubChem (CID 118402250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).