2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C23H20Cl2N4 — CID 46855151

IUPAC2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C23H20Cl2N4/c1-2-14-7-9-15(10-8-14)22-21-17(16-5-3-4-6-18(16)26-21)11-12-29(22)23-27-19(24)13-20(25)28-23/h3-10,13,22,26H,2,11-12H2,1H3
InChIKeyDMRGZVLKCVGCLG-UHFFFAOYSA-N
MW423.35 g/mol
LogP5.98
Rot. Bonds3

About 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 46855151) has the molecular formula C23H20Cl2N4 and a molecular weight of 423.35 g/mol. Its IUPAC name is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID46855151
Molecular FormulaC23H20Cl2N4
Molecular Weight423.35 g/mol
Exact Mass422.11
IUPAC Name2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C23H20Cl2N4/c1-2-14-7-9-15(10-8-14)22-21-17(16-5-3-4-6-18(16)26-21)11-12-29(22)23-27-19(24)13-20(25)28-23/h3-10,13,22,26H,2,11-12H2,1H3
InChIKeyDMRGZVLKCVGCLG-UHFFFAOYSA-N
XLogP5.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 46855151) is 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2nc(Cl)cc(Cl)n2)cc1.
What is the InChIKey of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DMRGZVLKCVGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4/c1-2-14-7-9-15(10-8-14)22-21-17(16-5-3-4-6-18(16)26-21)11-12-29(22)23-27-19(24)13-20(25)28-23/h3-10,13,22,26H,2,11-12H2,1H3.
What are the key properties of 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 423.35 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dichloropyrimidin-2-yl)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 46855151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).