methyl 3-cyano-1H-indole-5-carboxylate

C11H8N2O2 — CID 19603726

IUPACmethyl 3-cyano-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C#N)c2c1
InChIInChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,1H3
InChIKeyPAFUKZMNTQWTPL-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.83
Rot. Bonds1

About methyl 3-cyano-1H-indole-5-carboxylate

methyl 3-cyano-1H-indole-5-carboxylate (PubChem CID 19603726) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is methyl 3-cyano-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-1H-indole-5-carboxylate
PubChem CID19603726
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Namemethyl 3-cyano-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(C#N)c2c1
InChIInChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,1H3
InChIKeyPAFUKZMNTQWTPL-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-(3-cyano-1H-indol-5-yl)-6-methylpyridine-4-carboxylate
CID 67107039
benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
CID 158633684
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
CID 157434836
trans-(1S,2S)-2-(3-cyano-1H-indole-5-carbonyl)cyclopropane-1-carboxylic acid
CID 71612690
dimethyl 2-cyanobenzene-1,4-dicarboxylate
CID 604834
methyl 2-cyano-1H-indole-5-carboxylate
CID 129095297
methyl 3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]-1H-indole-5-carboxylate
CID 11100285
6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
methyl 3-(2-ethylsulfanylacetyl)-1H-indole-5-carboxylate
CID 86802777
methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate
CID 21469433

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-cyano-1H-indole-5-carboxylate (CID 19603726) is methyl 3-cyano-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-cyano-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(C#N)c2c1.
What is the InChIKey of methyl 3-cyano-1H-indole-5-carboxylate?
The InChIKey is PAFUKZMNTQWTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-15-11(14)7-2-3-10-9(4-7)8(5-12)6-13-10/h2-4,6,13H,1H3.
What are the key properties of methyl 3-cyano-1H-indole-5-carboxylate?
methyl 3-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 3-cyano-1H-indole-5-carboxylate is sourced from PubChem (CID 19603726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).