ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

C12H17NO2 — CID 164749425

IUPACethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CC(C)CC2
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11-7-9-5-4-8(2)6-10(9)13-11/h7-8,13H,3-6H2,1-2H3
InChIKeyPDEYPKKQVNKWBY-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.32
Rot. Bonds2

About ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate

ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (PubChem CID 164749425) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
PubChem CID164749425
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2c([nH]1)CC(C)CC2
InChIInChI=1S/C12H17NO2/c1-3-15-12(14)11-7-9-5-4-8(2)6-10(9)13-11/h7-8,13H,3-6H2,1-2H3
InChIKeyPDEYPKKQVNKWBY-UHFFFAOYSA-N
XLogP2.32
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 5-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873834
ethyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42582900
3-ethyl-7-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 82111896
ethyl 6-(3,4-difluorophenyl)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 59180205
ethyl 6-methyl-1,4-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 66874062
diethyl 7-thia-3,11-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11558576
(4-oxocyclohexyl)methyl 4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 167949375
3-(5-ethoxycarbonyl-2-methyl-1H-pyrrol-3-yl)propanoic acid
CID 44718680
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 6-ethenyl-1,4-dihydrocyclopenta[b]pyrrole-2-carboxylate
CID 59683332

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate (CID 164749425) is ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is CCOC(=O)c1cc2c([nH]1)CC(C)CC2.
What is the InChIKey of ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
The InChIKey is PDEYPKKQVNKWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-15-12(14)11-7-9-5-4-8(2)6-10(9)13-11/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate?
ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate has a molecular weight of 207.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate is sourced from PubChem (CID 164749425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).