methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate

C18H14N2O2 — CID 135069630

IUPACmethyl 3-benzyl-5-cyano-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C#N)cc2c1Cc1ccccc1
InChIInChI=1S/C18H14N2O2/c1-22-18(21)17-15(9-12-5-3-2-4-6-12)14-10-13(11-19)7-8-16(14)20-17/h2-8,10,20H,9H2,1H3
InChIKeyGYHPQUOCAGAIRA-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.42
Rot. Bonds3

About methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate

methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate (PubChem CID 135069630) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-cyano-1H-indole-2-carboxylate
PubChem CID135069630
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Namemethyl 3-benzyl-5-cyano-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C#N)cc2c1Cc1ccccc1
InChIInChI=1S/C18H14N2O2/c1-22-18(21)17-15(9-12-5-3-2-4-6-12)14-10-13(11-19)7-8-16(14)20-17/h2-8,10,20H,9H2,1H3
InChIKeyGYHPQUOCAGAIRA-UHFFFAOYSA-N
XLogP3.42
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
methyl 5-chloro-3-phenylmethoxy-1H-indole-2-carboxylate
CID 142664195
3-benzyl-1H-indole-2-carboxamide
CID 70180298
methyl 3-(3-methoxy-2,3-dioxopropyl)-1H-indole-2-carboxylate
CID 141481995
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
methyl 3-[(4-methylsulfonylphenyl)methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 138558600
9H-carbazole-3-carbonitrile
CID 21107343
methyl 3-[[4-(methylsulfamoyl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 138558799
2-benzyl-4-cyanobenzoic acid
CID 174901018
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
methyl 3-[(4-fluorophenyl)methyl]-2-methyl-1H-indole-5-carboxylate
CID 69324670

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate (CID 135069630) is methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(C#N)cc2c1Cc1ccccc1.
What is the InChIKey of methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate?
The InChIKey is GYHPQUOCAGAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-22-18(21)17-15(9-12-5-3-2-4-6-12)14-10-13(11-19)7-8-16(14)20-17/h2-8,10,20H,9H2,1H3.
What are the key properties of methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate?
methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-cyano-1H-indole-2-carboxylate is sourced from PubChem (CID 135069630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).