ethyl 3-methyl-1H-indole-4-carboxylate

C12H13NO2 — CID 90251191

IUPACethyl 3-methyl-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]cc(C)c12
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)9-5-4-6-10-11(9)8(2)7-13-10/h4-7,13H,3H2,1-2H3
InChIKeyCMBUSLWRMFSCQL-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.65
Rot. Bonds2

About ethyl 3-methyl-1H-indole-4-carboxylate

ethyl 3-methyl-1H-indole-4-carboxylate (PubChem CID 90251191) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is ethyl 3-methyl-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1H-indole-4-carboxylate
PubChem CID90251191
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Nameethyl 3-methyl-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cccc2[nH]cc(C)c12
InChIInChI=1S/C12H13NO2/c1-3-15-12(14)9-5-4-6-10-11(9)8(2)7-13-10/h4-7,13H,3H2,1-2H3
InChIKeyCMBUSLWRMFSCQL-UHFFFAOYSA-N
XLogP2.65
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-hydroxy-1H-indole-3-carboxylate
CID 13186947
3-methyl-1H-indole-4-carboxylate
CID 51777087
ethyl 3-(2-nitroethenyl)-1H-indole-4-carboxylate
CID 54059630
(5-chloro-3-pyridinyl) 3-methyl-1H-indole-4-carboxylate
CID 156907343
(2-ethoxyphenyl)-(4-methyl-1H-indol-3-yl)methanone
CID 43341913
ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 2,3-dihydroxy-3-(4-methyl-1H-indol-3-yl)propanoate
CID 171867517
ethyl acetate;3-methyl-1H-indole
CID 68993310

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1H-indole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1H-indole-4-carboxylate (CID 90251191) is ethyl 3-methyl-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1H-indole-4-carboxylate is CCOC(=O)c1cccc2[nH]cc(C)c12.
What is the InChIKey of ethyl 3-methyl-1H-indole-4-carboxylate?
The InChIKey is CMBUSLWRMFSCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-15-12(14)9-5-4-6-10-11(9)8(2)7-13-10/h4-7,13H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1H-indole-4-carboxylate?
ethyl 3-methyl-1H-indole-4-carboxylate has a molecular weight of 203.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1H-indole-4-carboxylate is sourced from PubChem (CID 90251191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).