benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate

C19H16N2O3 — CID 23393884

IUPACbenzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCC#N)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O3/c1-13-18(19(22)24-12-14-5-3-2-4-6-14)16-11-15(23-10-9-20)7-8-17(16)21-13/h2-8,11,21H,10,12H2,1H3
InChIKeyRTRNZVCHRHMFMZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.74
Rot. Bonds5

About benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate

benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate (PubChem CID 23393884) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
PubChem CID23393884
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Namebenzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate
SMILESCc1[nH]c2ccc(OCC#N)cc2c1C(=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O3/c1-13-18(19(22)24-12-14-5-3-2-4-6-14)16-11-15(23-10-9-20)7-8-17(16)21-13/h2-8,11,21H,10,12H2,1H3
InChIKeyRTRNZVCHRHMFMZ-UHFFFAOYSA-N
XLogP3.74
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 5-(4-chlorobutoxy)-2-methyl-1H-indole-3-carboxylate
CID 23393880
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
benzyl 5-[2-[2-(cyclobutylmethyl)-5-methylpyrrolidin-1-yl]ethoxy]-2-methyl-1H-indole-3-carboxylate
CID 142169856
benzyl 2-methyl-5-(2-piperidin-1-ylethyl)-1H-indole-3-carboxylate
CID 10110089
benzyl 2-methyl-6-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566619
benzyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 50888023
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethylamino)-1H-indole-3-carboxylate
CID 10199610
ethyl 3-iodo-5-phenylmethoxy-1H-indole-2-carboxylate
CID 25147379
(4-methylphenyl)methyl 7-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66666801
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
tert-butyl 3-acetyl-5-phenylmethoxy-1H-indole-2-carboxylate
CID 18677983
benzyl 5-[2-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]ethyl]-2-methyl-1H-indole-3-carboxylate
CID 10274503

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate (CID 23393884) is benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate is Cc1[nH]c2ccc(OCC#N)cc2c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate?
The InChIKey is RTRNZVCHRHMFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-18(19(22)24-12-14-5-3-2-4-6-14)16-11-15(23-10-9-20)7-8-17(16)21-13/h2-8,11,21H,10,12H2,1H3.
What are the key properties of benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate?
benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(cyanomethoxy)-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 23393884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).