N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide

C23H22N4OS — CID 45203532

IUPACN-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIInChI=1S/C23H22N4OS/c1-15(28)25-21-10-9-16(29-21)14-27-13-11-18-17-6-2-3-7-19(17)26-22(18)23(27)20-8-4-5-12-24-20/h2-10,12,23,26H,11,13-14H2,1H3,(H,25,28)
InChIKeyXFPJIZFSFDPUIG-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.73
Rot. Bonds4

About N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide

N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide (PubChem CID 45203532) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
PubChem CID45203532
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC NameN-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1
InChIInChI=1S/C23H22N4OS/c1-15(28)25-21-10-9-16(29-21)14-27-13-11-18-17-6-2-3-7-19(17)26-22(18)23(27)20-8-4-5-12-24-20/h2-10,12,23,26H,11,13-14H2,1H3,(H,25,28)
InChIKeyXFPJIZFSFDPUIG-UHFFFAOYSA-N
XLogP4.73
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
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-[5-[(1S)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 25274918
1-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141492950
1-[2-[(1R)-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]phenyl]ethanone
CID 42595864
(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
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45175209
(1R)-N,N-dimethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97274432
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
(1S)-N,N-diethyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-sulfonamide
CID 97276849
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
(2-methylsulfanyl-3-pyridinyl)-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 45236875
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
(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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide?
The IUPAC name of N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide (CID 45203532) is N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide.
What is the SMILES notation for N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide?
The canonical SMILES for N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide is CC(=O)Nc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccccn2)s1.
What is the InChIKey of N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide?
The InChIKey is XFPJIZFSFDPUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-15(28)25-21-10-9-16(29-21)14-27-13-11-18-17-6-2-3-7-19(17)26-22(18)23(27)20-8-4-5-12-24-20/h2-10,12,23,26H,11,13-14H2,1H3,(H,25,28).
What are the key properties of N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide?
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide has a molecular weight of 402.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide is sourced from PubChem (CID 45203532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).