ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate

C17H21NO5 — CID 158377062

IUPACethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CCCc1c[nH]c2ccc(OC(=O)OCC)cc12
InChIInChI=1S/C17H21NO5/c1-3-21-16(19)7-5-6-12-11-18-15-9-8-13(10-14(12)15)23-17(20)22-4-2/h8-11,18H,3-7H2,1-2H3
InChIKeyZRZRHJHXDKBPFK-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.59
Rot. Bonds7

About ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate

ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate (PubChem CID 158377062) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
PubChem CID158377062
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate
SMILESCCOC(=O)CCCc1c[nH]c2ccc(OC(=O)OCC)cc12
InChIInChI=1S/C17H21NO5/c1-3-21-16(19)7-5-6-12-11-18-15-9-8-13(10-14(12)15)23-17(20)22-4-2/h8-11,18H,3-7H2,1-2H3
InChIKeyZRZRHJHXDKBPFK-UHFFFAOYSA-N
XLogP3.59
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
CID 67642487
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
2-[5-(4-azaniumylbutanoyloxy)-1H-indol-3-yl]ethylazanium dichloride
CID 44662761
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
5-[[3-[2-(dipropylamino)ethyl]-1H-indol-5-yl]oxy]-5-oxopentanoic acid
CID 169222605
3-[(3-butyl-1H-indol-5-yl)oxy]butan-2-one
CID 143093423
5-[5-(2-bromoethoxy)-1H-indol-3-yl]pentan-2-one
CID 148521037
5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
CID 172994497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate?
The IUPAC name of ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate (CID 158377062) is ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate?
The canonical SMILES for ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate is CCOC(=O)CCCc1c[nH]c2ccc(OC(=O)OCC)cc12.
What is the InChIKey of ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate?
The InChIKey is ZRZRHJHXDKBPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-3-21-16(19)7-5-6-12-11-18-15-9-8-13(10-14(12)15)23-17(20)22-4-2/h8-11,18H,3-7H2,1-2H3.
What are the key properties of ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate?
ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate has a molecular weight of 319.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethoxycarbonyloxy-1H-indol-3-yl)butanoate is sourced from PubChem (CID 158377062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).