ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate

C28H28N2O4 — CID 3847145

IUPACethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC
InChIInChI=1S/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3
InChIKeyMODMKZKNNYYVER-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.17
Rot. Bonds7

About ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate

ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate (PubChem CID 3847145) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
PubChem CID3847145
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Nameethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
SMILESCCOC(=O)c1ccccc1OCc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC
InChIInChI=1S/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3
InChIKeyMODMKZKNNYYVER-UHFFFAOYSA-N
XLogP5.17
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate?
The IUPAC name of ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate (CID 3847145) is ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate.
What is the SMILES notation for ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate?
The canonical SMILES for ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate is CCOC(=O)c1ccccc1OCc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC.
What is the InChIKey of ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate?
The InChIKey is MODMKZKNNYYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-3-33-28(31)22-9-5-7-11-25(22)34-17-19-16-18(12-13-24(19)32-2)26-27-21(14-15-29-26)20-8-4-6-10-23(20)30-27/h4-13,16,26,29-30H,3,14-15,17H2,1-2H3.
What are the key properties of ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate?
ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate has a molecular weight of 456.54 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate is sourced from PubChem (CID 3847145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).