1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H29N5OS — CID 45226895

IUPAC1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1cnnc1Sc1ccc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)o1
InChIInChI=1S/C25H29N5OS/c1-29-16-26-28-25(29)32-22-12-11-18(31-22)15-30-14-13-20-19-9-5-6-10-21(19)27-23(20)24(30)17-7-3-2-4-8-17/h5-6,9-12,16-17,24,27H,2-4,7-8,13-15H2,1H3
InChIKeyYFJFOZZLRDEAOJ-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.72
Rot. Bonds5

About 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45226895) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID45226895
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCn1cnnc1Sc1ccc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)o1
InChIInChI=1S/C25H29N5OS/c1-29-16-26-28-25(29)32-22-12-11-18(31-22)15-30-14-13-20-19-9-5-6-10-21(19)27-23(20)24(30)17-7-3-2-4-8-17/h5-6,9-12,16-17,24,27H,2-4,7-8,13-15H2,1H3
InChIKeyYFJFOZZLRDEAOJ-UHFFFAOYSA-N
XLogP5.72
TPSA62.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
3-[5-[[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]furan-2-yl]sulfanyl-4-methyl-1,2,4-triazole
CID 95129613
(5S)-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-2,9-diazaspiro[4.5]decane
CID 95210209
2-[[5-(methoxymethyl)furan-2-yl]methyl]-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45174023
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 131947620
[5-[[1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45231861
N-ethyl-2-[(3S)-4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]morpholin-3-yl]acetamide
CID 95870932
[4-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 134707994
[5-[[1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45223486
1-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-3-pyridin-4-ylpropan-1-one
CID 45191530
methyl 4-(1-cyclohexyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-4-oxobutanoate
CID 110666295
1-methyl-2-(2-methylsulfonylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 47287679

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45226895) is 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is Cn1cnnc1Sc1ccc(CN2CCc3c([nH]c4ccccc34)C2C2CCCCC2)o1.
What is the InChIKey of 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is YFJFOZZLRDEAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-29-16-26-28-25(29)32-22-12-11-18(31-22)15-30-14-13-20-19-9-5-6-10-21(19)27-23(20)24(30)17-7-3-2-4-8-17/h5-6,9-12,16-17,24,27H,2-4,7-8,13-15H2,1H3.
What are the key properties of 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 447.61 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45226895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).