ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate

C31H41NO4 — CID 10672738

IUPACethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)c1c(C(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C31H41NO4/c1-4-6-7-8-9-10-11-12-13-18-23-36-27-22-17-15-20-25(27)30(33)28-24-19-14-16-21-26(24)32(3)29(28)31(34)35-5-2/h14-17,19-22H,4-13,18,23H2,1-3H3
InChIKeyHHEGHPJSURXWGZ-UHFFFAOYSA-N
MW491.67 g/mol
LogP7.89
Rot. Bonds16

About ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate

ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate (PubChem CID 10672738) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
PubChem CID10672738
Molecular FormulaC31H41NO4
Molecular Weight491.67 g/mol
Exact Mass491.30
IUPAC Nameethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate
SMILESCCCCCCCCCCCCOc1ccccc1C(=O)c1c(C(=O)OCC)n(C)c2ccccc12
InChIInChI=1S/C31H41NO4/c1-4-6-7-8-9-10-11-12-13-18-23-36-27-22-17-15-20-25(27)30(33)28-24-19-14-16-21-26(24)32(3)29(28)31(34)35-5-2/h14-17,19-22H,4-13,18,23H2,1-3H3
InChIKeyHHEGHPJSURXWGZ-UHFFFAOYSA-N
XLogP7.89
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 57.89
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
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 2-amino-3-octoxybenzoate
CID 115547094
ethyl 3-methoxy-1-methylindole-2-carboxylate
CID 12619890
pentyl 2-propoxybenzoate
CID 70564677
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate (CID 10672738) is ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate is CCCCCCCCCCCCOc1ccccc1C(=O)c1c(C(=O)OCC)n(C)c2ccccc12.
What is the InChIKey of ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate?
The InChIKey is HHEGHPJSURXWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO4/c1-4-6-7-8-9-10-11-12-13-18-23-36-27-22-17-15-20-25(27)30(33)28-24-19-14-16-21-26(24)32(3)29(28)31(34)35-5-2/h14-17,19-22H,4-13,18,23H2,1-3H3.
What are the key properties of ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate?
ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate has a molecular weight of 491.67 g/mol, XLogP of 7.89, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-dodecoxybenzoyl)-1-methylindole-2-carboxylate is sourced from PubChem (CID 10672738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).