ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate

C26H23N3O5 — CID 14372941

IUPACethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc3[nH]c4ccc(OCc5ccccc5)cc4c3c2COC)no1
InChIInChI=1S/C26H23N3O5/c1-3-32-26(30)23-12-21(29-34-23)25-19(15-31-2)24-18-11-17(33-14-16-7-5-4-6-8-16)9-10-20(18)28-22(24)13-27-25/h4-13,28H,3,14-15H2,1-2H3
InChIKeyYYUQMDZXEUEYDD-UHFFFAOYSA-N
MW457.49 g/mol
LogP5.27
Rot. Bonds8

About ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate

ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate (PubChem CID 14372941) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
PubChem CID14372941
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Nameethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc3[nH]c4ccc(OCc5ccccc5)cc4c3c2COC)no1
InChIInChI=1S/C26H23N3O5/c1-3-32-26(30)23-12-21(29-34-23)25-19(15-31-2)24-18-11-17(33-14-16-7-5-4-6-8-16)9-10-20(18)28-22(24)13-27-25/h4-13,28H,3,14-15H2,1-2H3
InChIKeyYYUQMDZXEUEYDD-UHFFFAOYSA-N
XLogP5.27
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate (CID 14372941) is ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc3[nH]c4ccc(OCc5ccccc5)cc4c3c2COC)no1.
What is the InChIKey of ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate?
The InChIKey is YYUQMDZXEUEYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-3-32-26(30)23-12-21(29-34-23)25-19(15-31-2)24-18-11-17(33-14-16-7-5-4-6-8-16)9-10-20(18)28-22(24)13-27-25/h4-13,28H,3,14-15H2,1-2H3.
What are the key properties of ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate?
ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate has a molecular weight of 457.49 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(methoxymethyl)-6-phenylmethoxy-9H-pyrido[3,4-b]indol-3-yl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 14372941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).