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

C21H30N2O4 — CID 169222605

IUPAC5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
SMILESCCCN(CCC)CCc1c[nH]c2ccc(OC(=O)CCCC(=O)O)cc12
InChIInChI=1S/C21H30N2O4/c1-3-11-23(12-4-2)13-10-16-15-22-19-9-8-17(14-18(16)19)27-21(26)7-5-6-20(24)25/h8-9,14-15,22H,3-7,10-13H2,1-2H3,(H,24,25)
InChIKeyXUNMEBQWWOWIFW-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.99
Rot. Bonds12

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

5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid (PubChem CID 169222605) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
PubChem CID169222605
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
SMILESCCCN(CCC)CCc1c[nH]c2ccc(OC(=O)CCCC(=O)O)cc12
InChIInChI=1S/C21H30N2O4/c1-3-11-23(12-4-2)13-10-16-15-22-19-9-8-17(14-18(16)19)27-21(26)7-5-6-20(24)25/h8-9,14-15,22H,3-7,10-13H2,1-2H3,(H,24,25)
InChIKeyXUNMEBQWWOWIFW-UHFFFAOYSA-N
XLogP3.99
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[2-[bis(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-6-oxohexanoic acid
CID 169222262
4-[[3-[2-[ethyl(prop-2-enyl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222564
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
[3-[2-[ethyl(propyl)amino]ethyl]-1H-indol-6-yl] butanoate
CID 169222076
[3-[2-(dipropylamino)ethyl]-1H-indol-6-yl] propanoate
CID 170558359
[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl] trifluoromethanesulfonate
CID 10691904
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
5-[[3-[2-[methyl(prop-2-enyl)amino]ethyl]-1H-indol-6-yl]oxy]-5-oxopentanoic acid
CID 169222343
6-hydroxy-6-oxohexanoate;2-(5-propanoyloxy-1H-indol-3-yl)ethylazanium
CID 29712
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid (CID 169222605) is 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid is CCCN(CCC)CCc1c[nH]c2ccc(OC(=O)CCCC(=O)O)cc12.
What is the InChIKey of 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid?
The InChIKey is XUNMEBQWWOWIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-3-11-23(12-4-2)13-10-16-15-22-19-9-8-17(14-18(16)19)27-21(26)7-5-6-20(24)25/h8-9,14-15,22H,3-7,10-13H2,1-2H3,(H,24,25).
What are the key properties of 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid?
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid has a molecular weight of 374.48 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 169222605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).