ethyl 1-methyl-3-octadecanoylindole-2-carboxylate

C30H47NO3 — CID 15291155

IUPACethyl 1-methyl-3-octadecanoylindole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C30H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(32)28-25-22-20-21-23-26(25)31(3)29(28)30(33)34-5-2/h20-23H,4-19,24H2,1-3H3
InChIKeyKBXTXPAYZFXJKQ-UHFFFAOYSA-N
MW469.71 g/mol
LogP8.80
Rot. Bonds19

About ethyl 1-methyl-3-octadecanoylindole-2-carboxylate

ethyl 1-methyl-3-octadecanoylindole-2-carboxylate (PubChem CID 15291155) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is ethyl 1-methyl-3-octadecanoylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-octadecanoylindole-2-carboxylate
PubChem CID15291155
Molecular FormulaC30H47NO3
Molecular Weight469.71 g/mol
Exact Mass469.36
IUPAC Nameethyl 1-methyl-3-octadecanoylindole-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C30H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(32)28-25-22-20-21-23-26(25)31(3)29(28)30(33)34-5-2/h20-23H,4-19,24H2,1-3H3
InChIKeyKBXTXPAYZFXJKQ-UHFFFAOYSA-N
XLogP8.80
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 58.80
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 2-(1-methyl-3-octadecanoylindol-2-yl)acetate
CID 10743452
ethyl (1-methyl-3-tetradecanoylindol-2-yl) carbonate
CID 67808820
ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
CID 10672738
3-octadecanoyl-1-octylindole-2-carboxylic acid
CID 10626256
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
6-bromo-1-(1,2-dimethylindol-3-yl)hexan-1-one
CID 54117287
2-hexanoyl-1-methylindole-3-carbaldehyde
CID 10611168
ethyl 1-methyl-3-(2-oxoethyl)indole-2-carboxylate
CID 12868769
3-[3-(3-decoxyphenyl)propanoyl]-1-methylindole-2-carboxylic acid
CID 10600179
ethyl 3-(4-butylsulfanylphenyl)-1-methylindole-2-carboxylate
CID 142136275
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-octadecanoylindole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-3-octadecanoylindole-2-carboxylate (CID 15291155) is ethyl 1-methyl-3-octadecanoylindole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-octadecanoylindole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-octadecanoylindole-2-carboxylate is CCCCCCCCCCCCCCCCCC(=O)c1c(C(=O)OCC)n(C)c2ccccc12.
What is the InChIKey of ethyl 1-methyl-3-octadecanoylindole-2-carboxylate?
The InChIKey is KBXTXPAYZFXJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27(32)28-25-22-20-21-23-26(25)31(3)29(28)30(33)34-5-2/h20-23H,4-19,24H2,1-3H3.
What are the key properties of ethyl 1-methyl-3-octadecanoylindole-2-carboxylate?
ethyl 1-methyl-3-octadecanoylindole-2-carboxylate has a molecular weight of 469.71 g/mol, XLogP of 8.80, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-octadecanoylindole-2-carboxylate is sourced from PubChem (CID 15291155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).