ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate

C22H20N2O3 — CID 14531175

IUPACethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3cc(OCc4ccccc4)ccc3n(C)c2cn1
InChIInChI=1S/C22H20N2O3/c1-3-26-22(25)19-12-18-17-11-16(27-14-15-7-5-4-6-8-15)9-10-20(17)24(2)21(18)13-23-19/h4-13H,3,14H2,1-2H3
InChIKeyBRFGUEUMJVMLHX-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.48
Rot. Bonds5

About ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate

ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate (PubChem CID 14531175) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
PubChem CID14531175
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3cc(OCc4ccccc4)ccc3n(C)c2cn1
InChIInChI=1S/C22H20N2O3/c1-3-26-22(25)19-12-18-17-11-16(27-14-15-7-5-4-6-8-15)9-10-20(17)24(2)21(18)13-23-19/h4-13H,3,14H2,1-2H3
InChIKeyBRFGUEUMJVMLHX-UHFFFAOYSA-N
XLogP4.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate (CID 14531175) is ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3cc(OCc4ccccc4)ccc3n(C)c2cn1.
What is the InChIKey of ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BRFGUEUMJVMLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-26-22(25)19-12-18-17-11-16(27-14-15-7-5-4-6-8-15)9-10-20(17)24(2)21(18)13-23-19/h4-13H,3,14H2,1-2H3.
What are the key properties of ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate?
ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-methyl-6-phenylmethoxypyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 14531175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).