ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H22N2O7 — CID 54333998

IUPACethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2cccc3[nH]c4cnc(C(=O)OCC)c(COC)c4c23)o1
InChIInChI=1S/C23H22N2O7/c1-4-29-22(26)17-9-10-18(32-17)31-16-8-6-7-14-20(16)19-13(12-28-3)21(23(27)30-5-2)24-11-15(19)25-14/h6-11,25H,4-5,12H2,1-3H3
InChIKeyTUDXUVDPIVLEPU-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.60
Rot. Bonds8

About ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54333998) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54333998
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Nameethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2cccc3[nH]c4cnc(C(=O)OCC)c(COC)c4c23)o1
InChIInChI=1S/C23H22N2O7/c1-4-29-22(26)17-9-10-18(32-17)31-16-8-6-7-14-20(16)19-13(12-28-3)21(23(27)30-5-2)24-11-15(19)25-14/h6-11,25H,4-5,12H2,1-3H3
InChIKeyTUDXUVDPIVLEPU-UHFFFAOYSA-N
XLogP4.60
TPSA112.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[(4-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392780
ethyl 5-cyclobutyloxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456193
ethyl 5-(cyclohexylmethoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 14456197
ethyl 4-(methoxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392789
4-(methoxymethyl)-5-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039441
ethyl 5-(dipropylamino)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138883
propan-2-yl 4-(methoxymethyl)-5-propan-2-yloxy-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138888
propan-2-yl 4-(methoxymethyl)-5-[(3-methylphenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54216996
ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
[5-(4-amino-2-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl] ethyl carbonate
CID 67871545
propan-2-yl 5-[(3-fluorophenyl)methoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54499401

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54333998) is ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ccc(Oc2cccc3[nH]c4cnc(C(=O)OCC)c(COC)c4c23)o1.
What is the InChIKey of ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is TUDXUVDPIVLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-29-22(26)17-9-10-18(32-17)31-16-8-6-7-14-20(16)19-13(12-28-3)21(23(27)30-5-2)24-11-15(19)25-14/h6-11,25H,4-5,12H2,1-3H3.
What are the key properties of ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-ethoxycarbonylfuran-2-yl)oxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54333998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).