8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H26N4O2 — CID 16673120

IUPAC8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CN(Cc1cnc(CCOC)nc1)CC3
InChIInChI=1S/C21H26N4O2/c1-3-27-16-4-5-19-17(10-16)18-14-25(8-6-20(18)24-19)13-15-11-22-21(23-12-15)7-9-26-2/h4-5,10-12,24H,3,6-9,13-14H2,1-2H3
InChIKeyYGLZSAUKVMTSKG-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.10
Rot. Bonds7

About 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 16673120) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID16673120
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCCOc1ccc2[nH]c3c(c2c1)CN(Cc1cnc(CCOC)nc1)CC3
InChIInChI=1S/C21H26N4O2/c1-3-27-16-4-5-19-17(10-16)18-14-25(8-6-20(18)24-19)13-15-11-22-21(23-12-15)7-9-26-2/h4-5,10-12,24H,3,6-9,13-14H2,1-2H3
InChIKeyYGLZSAUKVMTSKG-UHFFFAOYSA-N
XLogP3.10
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 16673120) is 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is CCOc1ccc2[nH]c3c(c2c1)CN(Cc1cnc(CCOC)nc1)CC3.
What is the InChIKey of 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is YGLZSAUKVMTSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-3-27-16-4-5-19-17(10-16)18-14-25(8-6-20(18)24-19)13-15-11-22-21(23-12-15)7-9-26-2/h4-5,10-12,24H,3,6-9,13-14H2,1-2H3.
What are the key properties of 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 366.47 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 16673120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).