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

C28H26N2O3 — CID 10812925

IUPACethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c(c1CC)c1cc(OCc3cccc4ccccc34)ccc1n2C
InChIInChI=1S/C28H26N2O3/c1-4-21-26-23-15-20(33-17-19-11-8-10-18-9-6-7-12-22(18)19)13-14-24(23)30(3)25(26)16-29-27(21)28(31)32-5-2/h6-16H,4-5,17H2,1-3H3
InChIKeyMTKGKPGOTHURGV-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.20
Rot. Bonds6

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

ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate (PubChem CID 10812925) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
PubChem CID10812925
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Nameethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate
SMILESCCOC(=O)c1ncc2c(c1CC)c1cc(OCc3cccc4ccccc34)ccc1n2C
InChIInChI=1S/C28H26N2O3/c1-4-21-26-23-15-20(33-17-19-11-8-10-18-9-6-7-12-22(18)19)13-14-24(23)30(3)25(26)16-29-27(21)28(31)32-5-2/h6-16H,4-5,17H2,1-3H3
InChIKeyMTKGKPGOTHURGV-UHFFFAOYSA-N
XLogP6.20
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate (CID 10812925) is ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate is CCOC(=O)c1ncc2c(c1CC)c1cc(OCc3cccc4ccccc34)ccc1n2C.
What is the InChIKey of ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is MTKGKPGOTHURGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-4-21-26-23-15-20(33-17-19-11-8-10-18-9-6-7-12-22(18)19)13-14-24(23)30(3)25(26)16-29-27(21)28(31)32-5-2/h6-16H,4-5,17H2,1-3H3.
What are the key properties of ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate?
ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-9-methyl-6-(naphthalen-1-ylmethoxy)pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 10812925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).