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

C27H24N2O4 — CID 10646760

IUPACethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(OCc4cccc5ccccc45)cc3c2c1COC
InChIInChI=1S/C27H24N2O4/c1-3-32-27(30)26-22(16-31-2)25-21-13-19(11-12-23(21)29-24(25)14-28-26)33-15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14,29H,3,15-16H2,1-2H3
InChIKeyNZIAWZMKNDMQTN-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.77
Rot. Bonds7

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

ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10646760) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID10646760
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Nameethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2[nH]c3ccc(OCc4cccc5ccccc45)cc3c2c1COC
InChIInChI=1S/C27H24N2O4/c1-3-32-27(30)26-22(16-31-2)25-21-13-19(11-12-23(21)29-24(25)14-28-26)33-15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14,29H,3,15-16H2,1-2H3
InChIKeyNZIAWZMKNDMQTN-UHFFFAOYSA-N
XLogP5.77
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 10646760) is ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2[nH]c3ccc(OCc4cccc5ccccc45)cc3c2c1COC.
What is the InChIKey of ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is NZIAWZMKNDMQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-3-32-27(30)26-22(16-31-2)25-21-13-19(11-12-23(21)29-24(25)14-28-26)33-15-18-9-6-8-17-7-4-5-10-20(17)18/h4-14,29H,3,15-16H2,1-2H3.
What are the key properties of ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(methoxymethyl)-6-(naphthalen-1-ylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10646760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).