ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate

C26H39NO4 — CID 67808820

IUPACethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
SMILESCCCCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C26H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-20-23(28)24-21-18-16-17-19-22(21)27(3)25(24)31-26(29)30-5-2/h16-19H,4-15,20H2,1-3H3
InChIKeyMXVHSJTTWDHGFL-UHFFFAOYSA-N
MW429.60 g/mol
LogP7.60
Rot. Bonds15

About ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate

ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate (PubChem CID 67808820) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate.

Molecular Properties

Compound Nameethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
PubChem CID67808820
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Nameethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
SMILESCCCCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C26H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-20-23(28)24-21-18-16-17-19-22(21)27(3)25(24)31-26(29)30-5-2/h16-19H,4-15,20H2,1-3H3
InChIKeyMXVHSJTTWDHGFL-UHFFFAOYSA-N
XLogP7.60
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
ethyl 2-[4-[(3-dodecanoyl-2-ethoxycarbonyloxyindol-1-yl)methyl]phenoxy]acetate
CID 70022880
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
CID 54117287
[3-octadecanoyl-1-(pyridin-3-ylmethyl)indol-2-yl] hydrogen carbonate
CID 67810629
ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
CID 22400499
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
ethyl (2-methyl-1-propylindol-3-yl) carbonate
CID 91188926
ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
CID 10672738

Frequently Asked Questions

What is the IUPAC name of ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate?
The IUPAC name of ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate (CID 67808820) is ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate.
What is the SMILES notation for ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate?
The canonical SMILES for ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate is CCCCCCCCCCCCCC(=O)c1c(OC(=O)OCC)n(C)c2ccccc12.
What is the InChIKey of ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate?
The InChIKey is MXVHSJTTWDHGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-4-6-7-8-9-10-11-12-13-14-15-20-23(28)24-21-18-16-17-19-22(21)27(3)25(24)31-26(29)30-5-2/h16-19H,4-15,20H2,1-3H3.
What are the key properties of ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate?
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate has a molecular weight of 429.60 g/mol, XLogP of 7.60, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate is sourced from PubChem (CID 67808820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).