ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate

C20H22N2O3 — CID 177289077

IUPACethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@H]3CCOC4(CC4)C3)ccc2n1CC#N
InChIInChI=1S/C20H22N2O3/c1-2-24-19(23)18-12-16-11-14(3-4-17(16)22(18)9-8-21)15-5-10-25-20(13-15)6-7-20/h3-4,11-12,15H,2,5-7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyBLQUQOWHUIAYBH-HNNXBMFYSA-N
MW338.41 g/mol
LogP3.77
Rot. Bonds4

About ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate

ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate (PubChem CID 177289077) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
PubChem CID177289077
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Nameethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc([C@H]3CCOC4(CC4)C3)ccc2n1CC#N
InChIInChI=1S/C20H22N2O3/c1-2-24-19(23)18-12-16-11-14(3-4-17(16)22(18)9-8-21)15-5-10-25-20(13-15)6-7-20/h3-4,11-12,15H,2,5-7,9-10,13H2,1H3/t15-/m0/s1
InChIKeyBLQUQOWHUIAYBH-HNNXBMFYSA-N
XLogP3.77
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The IUPAC name of ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate (CID 177289077) is ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate is CCOC(=O)c1cc2cc([C@H]3CCOC4(CC4)C3)ccc2n1CC#N.
What is the InChIKey of ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
The InChIKey is BLQUQOWHUIAYBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-24-19(23)18-12-16-11-14(3-4-17(16)22(18)9-8-21)15-5-10-25-20(13-15)6-7-20/h3-4,11-12,15H,2,5-7,9-10,13H2,1H3/t15-/m0/s1.
What are the key properties of ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate?
ethyl 1-(cyanomethyl)-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.77, 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-[(7S)-4-oxaspiro[2.5]octan-7-yl]indole-2-carboxylate is sourced from PubChem (CID 177289077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).