1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H24N4S — CID 141492981

IUPAC1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1
InChIInChI=1S/C27H24N4S/c1-2-19-11-12-24(32-19)27-26-21(20-7-3-4-9-23(20)30-26)14-16-31(27)25-13-10-18(17-29-25)22-8-5-6-15-28-22/h3-13,15,17,27,30H,2,14,16H2,1H3
InChIKeyLQLDWKGFEYLCLM-UHFFFAOYSA-N
MW436.58 g/mol
LogP6.40
Rot. Bonds4

About 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 141492981) has the molecular formula C27H24N4S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID141492981
Molecular FormulaC27H24N4S
Molecular Weight436.58 g/mol
Exact Mass436.17
IUPAC Name1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1
InChIInChI=1S/C27H24N4S/c1-2-19-11-12-24(32-19)27-26-21(20-7-3-4-9-23(20)30-26)14-16-31(27)25-13-10-18(17-29-25)22-8-5-6-15-28-22/h3-13,15,17,27,30H,2,14,16H2,1H3
InChIKeyLQLDWKGFEYLCLM-UHFFFAOYSA-N
XLogP6.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 56.40
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 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 141492981) is 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCc1ccc(C2c3[nH]c4ccccc4c3CCN2c2ccc(-c3ccccn3)cn2)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LQLDWKGFEYLCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4S/c1-2-19-11-12-24(32-19)27-26-21(20-7-3-4-9-23(20)30-26)14-16-31(27)25-13-10-18(17-29-25)22-8-5-6-15-28-22/h3-13,15,17,27,30H,2,14,16H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 436.58 g/mol, XLogP of 6.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 141492981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).