ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate

C16H23NO2 — CID 143166835

IUPACethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
SMILESCC.CCc1c(C)n(C)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H17NO2.C2H6/c1-5-11-9(2)15(3)13-8-10(14(16)17-4)6-7-12(11)13;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyHLLQHSLXWWSJAN-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.86
Rot. Bonds2

About ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate

ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate (PubChem CID 143166835) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
PubChem CID143166835
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
SMILESCC.CCc1c(C)n(C)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H17NO2.C2H6/c1-5-11-9(2)15(3)13-8-10(14(16)17-4)6-7-12(11)13;1-2/h6-8H,5H2,1-4H3;1-2H3
InChIKeyHLLQHSLXWWSJAN-UHFFFAOYSA-N
XLogP3.86
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
1,2-dimethyl-3-(methylaminomethyl)indole-6-carboxylic acid
CID 68901983
methyl 5-methylpyrido[4,3-b]indole-7-carboxylate
CID 116986202
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
ethane;ethene;methyl 5-ethyl-6-hydroxynaphthalene-2-carboxylate
CID 144537002
2-(1,2,6-trimethylindol-3-yl)acetic acid
CID 82493301
methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
CID 170901635
methyl 9-thiophen-2-ylcarbazole-2-carboxylate
CID 59626526
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
methyl 2-bromo-1-methylindole-6-carboxylate
CID 131471893
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
methyl 3-(6-chloro-1,2-dimethylindol-3-yl)sulfanylbenzoate
CID 66764944

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate?
The IUPAC name of ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate (CID 143166835) is ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate.
What is the SMILES notation for ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate?
The canonical SMILES for ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate is CC.CCc1c(C)n(C)c2cc(C(=O)OC)ccc12.
What is the InChIKey of ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate?
The InChIKey is HLLQHSLXWWSJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C2H6/c1-5-11-9(2)15(3)13-8-10(14(16)17-4)6-7-12(11)13;1-2/h6-8H,5H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate?
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate is sourced from PubChem (CID 143166835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).