ethyl 3-butyl-1-methylindole-5-carboxylate

C16H21NO2 — CID 21086101

IUPACethyl 3-butyl-1-methylindole-5-carboxylate
SMILESCCCCc1cn(C)c2ccc(C(=O)OCC)cc12
InChIInChI=1S/C16H21NO2/c1-4-6-7-13-11-17(3)15-9-8-12(10-14(13)15)16(18)19-5-2/h8-11H,4-7H2,1-3H3
InChIKeyNQMUPZLDJXTCLZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.70
Rot. Bonds5

About ethyl 3-butyl-1-methylindole-5-carboxylate

ethyl 3-butyl-1-methylindole-5-carboxylate (PubChem CID 21086101) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-butyl-1-methylindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-1-methylindole-5-carboxylate
PubChem CID21086101
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nameethyl 3-butyl-1-methylindole-5-carboxylate
SMILESCCCCc1cn(C)c2ccc(C(=O)OCC)cc12
InChIInChI=1S/C16H21NO2/c1-4-6-7-13-11-17(3)15-9-8-12(10-14(13)15)16(18)19-5-2/h8-11H,4-7H2,1-3H3
InChIKeyNQMUPZLDJXTCLZ-UHFFFAOYSA-N
XLogP3.70
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 3-amino-4-pentylbenzoate
CID 86672311
ethyl 2-(1,5-dimethylindol-3-yl)acetate
CID 84740898
ethyl 3-(dimethylamino)-4-pentylbenzoate
CID 70815277
3-(5-ethyl-1-methylindol-3-yl)propan-1-ol
CID 82278629
diethyl 4-oxoquinoline-1,6-dicarboxylate
CID 132565800
ethyl 3-acetyl-1-ethylindole-5-carboxylate
CID 170857395
diethyl 1-ethyl-2-oxoquinoline-4,6-dicarboxylate
CID 11359009
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 20813308
methyl 3-methoxy-4-[[1-methyl-5-(pentoxycarbonylamino)indol-3-yl]methyl]benzoate
CID 135051975
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-1-methylindole-5-carboxylate?
The IUPAC name of ethyl 3-butyl-1-methylindole-5-carboxylate (CID 21086101) is ethyl 3-butyl-1-methylindole-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-1-methylindole-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-1-methylindole-5-carboxylate is CCCCc1cn(C)c2ccc(C(=O)OCC)cc12.
What is the InChIKey of ethyl 3-butyl-1-methylindole-5-carboxylate?
The InChIKey is NQMUPZLDJXTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-6-7-13-11-17(3)15-9-8-12(10-14(13)15)16(18)19-5-2/h8-11H,4-7H2,1-3H3.
What are the key properties of ethyl 3-butyl-1-methylindole-5-carboxylate?
ethyl 3-butyl-1-methylindole-5-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-1-methylindole-5-carboxylate is sourced from PubChem (CID 21086101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).