1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

C23H19N3O2S — CID 25274918

IUPAC1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)s1
InChIInChI=1S/C23H19N3O2S/c1-14(27)19-9-10-20(29-19)23(28)26-13-11-16-15-6-2-3-7-17(15)25-21(16)22(26)18-8-4-5-12-24-18/h2-10,12,22,25H,11,13H2,1H3/t22-/m1/s1
InChIKeyHAOORULJXIODMY-JOCHJYFZSA-N
MW401.49 g/mol
LogP4.61
Rot. Bonds3

About 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone

1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (PubChem CID 25274918) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
PubChem CID25274918
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)s1
InChIInChI=1S/C23H19N3O2S/c1-14(27)19-9-10-20(29-19)23(28)26-13-11-16-15-6-2-3-7-17(15)25-21(16)22(26)18-8-4-5-12-24-18/h2-10,12,22,25H,11,13H2,1H3/t22-/m1/s1
InChIKeyHAOORULJXIODMY-JOCHJYFZSA-N
XLogP4.61
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.61
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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Related Compounds

1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
1-[5-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239798
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167105943
(5-methyl-2-phenyl-1H-imidazol-4-yl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45213596
3-phenyl-1-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
CID 25289535
[2-(1H-imidazol-2-yl)phenyl]-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 42518462
imidazo[1,2-a]pyridin-2-yl-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 25274067
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
2-(3-phenyl-1H-1,2,4-triazol-5-yl)-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 45177468
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532
1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239960

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone (CID 25274918) is 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2ccccn2)s1.
What is the InChIKey of 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is HAOORULJXIODMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14(27)19-9-10-20(29-19)23(28)26-13-11-16-15-6-2-3-7-17(15)25-21(16)22(26)18-8-4-5-12-24-18/h2-10,12,22,25H,11,13H2,1H3/t22-/m1/s1.
What are the key properties of 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone?
1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 401.49 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 25274918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).