6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H19ClN4S — CID 141492987

IUPAC6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)s1
InChIInChI=1S/C21H19ClN4S/c1-2-14-5-7-18(27-14)20-19-15(16-12-13(22)4-6-17(16)25-19)8-11-26(20)21-23-9-3-10-24-21/h3-7,9-10,12,20,25H,2,8,11H2,1H3
InChIKeyMKHCRNKWUDJXSL-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.39
Rot. Bonds3

About 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492987) has the molecular formula C21H19ClN4S and a molecular weight of 394.93 g/mol. Its IUPAC name is 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492987
Molecular FormulaC21H19ClN4S
Molecular Weight394.93 g/mol
Exact Mass394.10
IUPAC Name6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)s1
InChIInChI=1S/C21H19ClN4S/c1-2-14-5-7-18(27-14)20-19-15(16-12-13(22)4-6-17(16)25-19)8-11-26(20)21-23-9-3-10-24-21/h3-7,9-10,12,20,25H,2,8,11H2,1H3
InChIKeyMKHCRNKWUDJXSL-UHFFFAOYSA-N
XLogP5.39
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492987) is 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2c2ncccn2)s1.
What is the InChIKey of 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is MKHCRNKWUDJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S/c1-2-14-5-7-18(27-14)20-19-15(16-12-13(22)4-6-17(16)25-19)8-11-26(20)21-23-9-3-10-24-21/h3-7,9-10,12,20,25H,2,8,11H2,1H3.
What are the key properties of 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 394.93 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(5-ethylthiophen-2-yl)-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).