ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate

C18H20N2O3 — CID 156821165

IUPACethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1CC#N
InChIInChI=1S/C18H20N2O3/c1-2-23-18(21)17-12-15-11-14(13-5-9-22-10-6-13)3-4-16(15)20(17)8-7-19/h3-4,11-13H,2,5-6,8-10H2,1H3
InChIKeyMSPXAYOBJBVHKL-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.24
Rot. Bonds4

About ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate

ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate (PubChem CID 156821165) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
PubChem CID156821165
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Nameethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1CC#N
InChIInChI=1S/C18H20N2O3/c1-2-23-18(21)17-12-15-11-14(13-5-9-22-10-6-13)3-4-16(15)20(17)8-7-19/h3-4,11-13H,2,5-6,8-10H2,1H3
InChIKeyMSPXAYOBJBVHKL-UHFFFAOYSA-N
XLogP3.24
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177289077
ethyl 1-(1-cyanocyclobutyl)-5-(oxan-4-yl)indole-2-carboxylate
CID 162752472
ethyl 1-(cyanomethyl)-5-methylindole-2-carboxylate
CID 14595499
ethyl 1-cyclopropylsulfonyl-5-(oxan-4-yl)indole-2-carboxylate
CID 178096391
ethyl 1-[1-[(Z)-N'-hydroxycarbamimidoyl]cyclobutyl]-5-(oxan-4-yl)indole-2-carboxylate
CID 166986443
ethyl 1-(1-carbamoylcyclopropyl)-5-(2,2-dimethyloxan-4-yl)indole-2-carboxylate
CID 167358634
ethyl 1-[(1S,2S)-1-carbamoyl-2-methylcyclopropyl]-5-(4-oxaspiro[2.5]octan-7-yl)indole-2-carboxylate
CID 177289005
ethyl 1-[(1R,2S)-1-(N'-hydroxycarbamimidoyl)-2-methylcyclopropyl]-5-[(7R)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
CID 177288686
ethyl 1-(cyanomethyl)-5-[(E)-[(2-methylphenyl)sulfonylhydrazinylidene]methyl]indole-2-carboxylate
CID 176891642
ethyl 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-hydroxyindole-2-carboxylate
CID 142737066
ethyl 2-cyclopropyl-1-[2-(4-methyloxocan-5-yl)ethyl]indole-5-carboxylate
CID 123723847
ethyl 2-hydroxy-2-[4-(oxan-4-yl)phenyl]acetate
CID 117415045

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate (CID 156821165) is ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate is CCOC(=O)c1cc2cc(C3CCOCC3)ccc2n1CC#N.
What is the InChIKey of ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate?
The InChIKey is MSPXAYOBJBVHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-2-23-18(21)17-12-15-11-14(13-5-9-22-10-6-13)3-4-16(15)20(17)8-7-19/h3-4,11-13H,2,5-6,8-10H2,1H3.
What are the key properties of ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate?
ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyanomethyl)-5-(oxan-4-yl)indole-2-carboxylate is sourced from PubChem (CID 156821165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).