4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid

C17H23N3O4 — CID 176651471

IUPAC4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C(N)CCC(=O)O)c12
InChIInChI=1S/C17H23N3O4/c1-20(2)9-8-11-10-19-13-4-3-5-14(16(11)13)24-17(23)12(18)6-7-15(21)22/h3-5,10,12,19H,6-9,18H2,1-2H3,(H,21,22)
InChIKeyPCRMNFDEWCDIRU-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.37
Rot. Bonds8

About 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid

4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid (PubChem CID 176651471) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
PubChem CID176651471
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid
SMILESCN(C)CCc1c[nH]c2cccc(OC(=O)C(N)CCC(=O)O)c12
InChIInChI=1S/C17H23N3O4/c1-20(2)9-8-11-10-19-13-4-3-5-14(16(11)13)24-17(23)12(18)6-7-15(21)22/h3-5,10,12,19H,6-9,18H2,1-2H3,(H,21,22)
InChIKeyPCRMNFDEWCDIRU-UHFFFAOYSA-N
XLogP1.37
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3-dihydroxybutanedioate
CID 175530702
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2R)-2,3-dimethylbutanoate
CID 176651518
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2-aminoacetate
CID 162733971
bis[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (2S)-2-hydroxybutanedioate
CID 175530701
4-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-oxoethoxy]butanoic acid
CID 176651472
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3,3,4,4-tetradeuterio-4-(dimethylamino)-2-methylbutanoate
CID 176651508
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 2,3,3,4,5,6,6-heptamethylheptanoate
CID 176917034
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 4,4-dimethylpentanoate
CID 167476981
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] N-amino-N-propan-2-ylsulfanylcarbamate
CID 167476910
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] 3-[3-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2,2-dimethyl-3-oxopropoxy]-2,2-dimethylpropanoate
CID 176651426
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] (3-methylbutan-2-yldisulfanyl)formate
CID 170212264
3-[[3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl]oxy]-3-oxopropanoic acid
CID 169222515

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid (CID 176651471) is 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid is CN(C)CCc1c[nH]c2cccc(OC(=O)C(N)CCC(=O)O)c12.
What is the InChIKey of 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
The InChIKey is PCRMNFDEWCDIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-20(2)9-8-11-10-19-13-4-3-5-14(16(11)13)24-17(23)12(18)6-7-15(21)22/h3-5,10,12,19H,6-9,18H2,1-2H3,(H,21,22).
What are the key properties of 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid?
4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid has a molecular weight of 333.39 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 176651471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).