ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate

C28H26N2O4 — CID 11797989

IUPACethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c(c1COC)c1cc(OCc3cccc4ccccc34)ccc1n2C
InChIInChI=1S/C28H26N2O4/c1-4-33-28(31)27-23(17-32-3)26-22-14-20(12-13-24(22)30(2)25(26)15-29-27)34-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-15H,4,16-17H2,1-3H3
InChIKeyBOXRZPNLGLBATJ-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.78
Rot. Bonds7

About ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate

ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 11797989) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
PubChem CID11797989
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Nameethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c(c1COC)c1cc(OCc3cccc4ccccc34)ccc1n2C
InChIInChI=1S/C28H26N2O4/c1-4-33-28(31)27-23(17-32-3)26-22-14-20(12-13-24(22)30(2)25(26)15-29-27)34-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-15H,4,16-17H2,1-3H3
InChIKeyBOXRZPNLGLBATJ-UHFFFAOYSA-N
XLogP5.78
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate (CID 11797989) is ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2c(c1COC)c1cc(OCc3cccc4ccccc34)ccc1n2C.
What is the InChIKey of ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is BOXRZPNLGLBATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-4-33-28(31)27-23(17-32-3)26-22-14-20(12-13-24(22)30(2)25(26)15-29-27)34-16-19-10-7-9-18-8-5-6-11-21(18)19/h5-15H,4,16-17H2,1-3H3.
What are the key properties of ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethyl)-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 11797989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).