methyl 2-cyano-1H-indole-5-carboxylate

C11H8N2O2 — CID 129095297

IUPACmethyl 2-cyano-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C#N)cc2c1
InChIInChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-8(4-7)5-9(6-12)13-10/h2-5,13H,1H3
InChIKeyJMJLHYOQGUKUPX-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.83
Rot. Bonds1

About methyl 2-cyano-1H-indole-5-carboxylate

methyl 2-cyano-1H-indole-5-carboxylate (PubChem CID 129095297) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 2-cyano-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-1H-indole-5-carboxylate
PubChem CID129095297
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namemethyl 2-cyano-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]c(C#N)cc2c1
InChIInChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-8(4-7)5-9(6-12)13-10/h2-5,13H,1H3
InChIKeyJMJLHYOQGUKUPX-UHFFFAOYSA-N
XLogP1.83
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
methyl 2-(4-cyano-3-fluorophenyl)-1H-indole-5-carboxylate
CID 66770222
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
methyl 2-(4-aminophenyl)-1H-indole-5-carboxylate
CID 69224754
methyl 2-(1-hydroxycyclopentyl)-1H-indole-5-carboxylate
CID 86068017
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
CID 146356427
methyl 2-(trifluoromethyl)-1H-indole-6-carboxylate
CID 73425268
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
methyl 2-[[4-(trifluoromethoxy)phenyl]methyl]-1H-indole-5-carboxylate
CID 130432952
methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoline-6-carboxylate
CID 141344725

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-1H-indole-5-carboxylate?
The IUPAC name of methyl 2-cyano-1H-indole-5-carboxylate (CID 129095297) is methyl 2-cyano-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 2-cyano-1H-indole-5-carboxylate?
The canonical SMILES for methyl 2-cyano-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]c(C#N)cc2c1.
What is the InChIKey of methyl 2-cyano-1H-indole-5-carboxylate?
The InChIKey is JMJLHYOQGUKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-8(4-7)5-9(6-12)13-10/h2-5,13H,1H3.
What are the key properties of methyl 2-cyano-1H-indole-5-carboxylate?
methyl 2-cyano-1H-indole-5-carboxylate has a molecular weight of 200.20 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-1H-indole-5-carboxylate is sourced from PubChem (CID 129095297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).