4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid

C18H22N2O5 — CID 155529430

IUPAC4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid
SMILESCCC(=O)NCCc1cn(C(=O)CCC(=O)O)c2ccc(OC)cc12
InChIInChI=1S/C18H22N2O5/c1-3-16(21)19-9-8-12-11-20(17(22)6-7-18(23)24)15-5-4-13(25-2)10-14(12)15/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyLWEXFRVPPRHEJF-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.22
Rot. Bonds8

About 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid

4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid (PubChem CID 155529430) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid
PubChem CID155529430
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid
SMILESCCC(=O)NCCc1cn(C(=O)CCC(=O)O)c2ccc(OC)cc12
InChIInChI=1S/C18H22N2O5/c1-3-16(21)19-9-8-12-11-20(17(22)6-7-18(23)24)15-5-4-13(25-2)10-14(12)15/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyLWEXFRVPPRHEJF-UHFFFAOYSA-N
XLogP2.22
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(hydroxymethyl)-5-methoxyindol-1-yl]-4-oxobutanoic acid
CID 83971021
sodium 4-[3-(2-acetamidoethyl)-5-methoxyindol-1-yl]-4-oxobutanoate
CID 162470818
N-[2-[5-methoxy-1-(2-phenylethyl)indol-3-yl]ethyl]propanamide
CID 10926166
N-[2-(5-methoxy-1-propan-2-ylindol-3-yl)ethyl]acetamide
CID 86078316
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
4-[[3-[2-(butanoylamino)ethyl]-5-methoxyindol-1-yl]methyl]-N-hydroxybenzamide
CID 176898096
2,2,2-trifluoro-N-[2-(1-hydroxy-5-methoxyindol-3-yl)ethyl]acetamide
CID 101098567
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
CID 166138565
N-[2-(5-methoxy-2H-indazol-3-yl)ethyl]propanamide
CID 57230790
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
N-[2-(6-methoxyquinazolin-4-yl)ethyl]propanamide
CID 162656758
(5Z,8Z,11Z,14Z)-1-[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]icosa-5,8,11,14-tetraen-1-one
CID 166138368

Frequently Asked Questions

What is the IUPAC name of 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid (CID 155529430) is 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid is CCC(=O)NCCc1cn(C(=O)CCC(=O)O)c2ccc(OC)cc12.
What is the InChIKey of 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid?
The InChIKey is LWEXFRVPPRHEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-3-16(21)19-9-8-12-11-20(17(22)6-7-18(23)24)15-5-4-13(25-2)10-14(12)15/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid?
4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid has a molecular weight of 346.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methoxy-3-[2-(propanoylamino)ethyl]indol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155529430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).