ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate

C31H49NO3 — CID 10743452

IUPACethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C31H49NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(33)31-26-22-20-21-23-27(26)32(3)28(31)25-30(34)35-5-2/h20-23H,4-19,24-25H2,1-3H3
InChIKeyBYEOKQFGQQNDLY-UHFFFAOYSA-N
MW483.74 g/mol
LogP8.73
Rot. Bonds20

About ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate

ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate (PubChem CID 10743452) has the molecular formula C31H49NO3 and a molecular weight of 483.74 g/mol. Its IUPAC name is ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
PubChem CID10743452
Molecular FormulaC31H49NO3
Molecular Weight483.74 g/mol
Exact Mass483.37
IUPAC Nameethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C31H49NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(33)31-26-22-20-21-23-27(26)32(3)28(31)25-30(34)35-5-2/h20-23H,4-19,24-25H2,1-3H3
InChIKeyBYEOKQFGQQNDLY-UHFFFAOYSA-N
XLogP8.73
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-3-octadecanoylindole-2-carboxylate
CID 15291155
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
ethyl 2-(4-dodecanoyl-1,3,5-trimethylpyrrol-2-yl)acetate
CID 10738380
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
CID 70022880
6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
CID 54117287
ethyl 2-[3-(2-acetamidoethyl)-1-methylindol-2-yl]acetate
CID 71424777
2-butyl-1-methylindole-3-carboxylic acid
CID 18505279
ethyl 2-[2-nonanoyl-3,4,5-tris(phenylmethoxy)phenyl]acetate
CID 141184839
1-(1-methylindol-3-yl)octan-1-one
CID 43340220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate?
The IUPAC name of ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate (CID 10743452) is ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate is CCCCCCCCCCCCCCCCCC(=O)c1c(CC(=O)OCC)n(C)c2ccccc12.
What is the InChIKey of ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate?
The InChIKey is BYEOKQFGQQNDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29(33)31-26-22-20-21-23-27(26)32(3)28(31)25-30(34)35-5-2/h20-23H,4-19,24-25H2,1-3H3.
What are the key properties of ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate?
ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate has a molecular weight of 483.74 g/mol, XLogP of 8.73, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-methyl-3-octadecanoylindol-2-yl)acetate is sourced from PubChem (CID 10743452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).