ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

C23H22N2O4 — CID 122187129

IUPACethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)cc(OC)c3)c2cn1
InChIInChI=1S/C23H22N2O4/c1-4-29-23(26)20-12-19-18-7-5-6-8-21(18)25(22(19)13-24-20)14-15-9-16(27-2)11-17(10-15)28-3/h5-13H,4,14H2,1-3H3
InChIKeyYSCFVAOGRMBIRS-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.43
Rot. Bonds6

About ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate

ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (PubChem CID 122187129) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
PubChem CID122187129
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)cc(OC)c3)c2cn1
InChIInChI=1S/C23H22N2O4/c1-4-29-23(26)20-12-19-18-7-5-6-8-21(18)25(22(19)13-24-20)14-15-9-16(27-2)11-17(10-15)28-3/h5-13H,4,14H2,1-3H3
InChIKeyYSCFVAOGRMBIRS-UHFFFAOYSA-N
XLogP4.43
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate (CID 122187129) is ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1cc2c3ccccc3n(Cc3cc(OC)cc(OC)c3)c2cn1.
What is the InChIKey of ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YSCFVAOGRMBIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-4-29-23(26)20-12-19-18-7-5-6-8-21(18)25(22(19)13-24-20)14-15-9-16(27-2)11-17(10-15)28-3/h5-13H,4,14H2,1-3H3.
What are the key properties of ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate?
ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(3,5-dimethoxyphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 122187129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).