ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate

C34H45NO7 — CID 70022880

IUPACethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
SMILESCCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(Cc2ccc(OCC(=O)OCC)cc2)c2ccccc12
InChIInChI=1S/C34H45NO7/c1-4-7-8-9-10-11-12-13-14-19-30(36)32-28-17-15-16-18-29(28)35(33(32)42-34(38)40-6-3)24-26-20-22-27(23-21-26)41-25-31(37)39-5-2/h15-18,20-23H,4-14,19,24-25H2,1-3H3
InChIKeyKTBCMOUHTVBKRC-UHFFFAOYSA-N
MW579.73 g/mol
LogP8.27
Rot. Bonds19

About ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate

ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate (PubChem CID 70022880) has the molecular formula C34H45NO7 and a molecular weight of 579.73 g/mol. Its IUPAC name is ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
PubChem CID70022880
Molecular FormulaC34H45NO7
Molecular Weight579.73 g/mol
Exact Mass579.32
IUPAC Nameethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
SMILESCCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(Cc2ccc(OCC(=O)OCC)cc2)c2ccccc12
InChIInChI=1S/C34H45NO7/c1-4-7-8-9-10-11-12-13-14-19-30(36)32-28-17-15-16-18-29(28)35(33(32)42-34(38)40-6-3)24-26-20-22-27(23-21-26)41-25-31(37)39-5-2/h15-18,20-23H,4-14,19,24-25H2,1-3H3
InChIKeyKTBCMOUHTVBKRC-UHFFFAOYSA-N
XLogP8.27
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate with MolForge

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Related Compounds

ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
CID 67810629
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
ethane;ethyl 2-[4-[(3,5-dimethyl-2-phenylindol-1-yl)methyl]phenoxy]acetate
CID 90738888
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
ethyl [4-(9-ethyl-6-hexanoylcarbazole-3-carbonyl)phenyl] carbonate
CID 168727823
ethyl 2-[4-[[5-methoxy-2-(4-methoxyphenyl)-3-methylindol-1-yl]methyl]phenoxy]acetate
CID 54419601
propyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]acetate
CID 14856730
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate (CID 70022880) is ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate is CCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(Cc2ccc(OCC(=O)OCC)cc2)c2ccccc12.
What is the InChIKey of ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate?
The InChIKey is KTBCMOUHTVBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO7/c1-4-7-8-9-10-11-12-13-14-19-30(36)32-28-17-15-16-18-29(28)35(33(32)42-34(38)40-6-3)24-26-20-22-27(23-21-26)41-25-31(37)39-5-2/h15-18,20-23H,4-14,19,24-25H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate?
ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate has a molecular weight of 579.73 g/mol, XLogP of 8.27, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 70022880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).