2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

C23H24ClN3O2S — CID 41268322

IUPAC2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24ClN3O2S/c1-30-13-11-21(26-22(28)16-7-2-4-8-18(16)24)23(29)27-12-10-20-17(14-27)15-6-3-5-9-19(15)25-20/h2-9,21,25H,10-14H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyQCKYJMRZNANLGG-NRFANRHFSA-N
MW441.98 g/mol
LogP4.26
Rot. Bonds6

About 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide

2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (PubChem CID 41268322) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
PubChem CID41268322
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
SMILESCSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C23H24ClN3O2S/c1-30-13-11-21(26-22(28)16-7-2-4-8-18(16)24)23(29)27-12-10-20-17(14-27)15-6-3-5-9-19(15)25-20/h2-9,21,25H,10-14H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyQCKYJMRZNANLGG-NRFANRHFSA-N
XLogP4.26
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide with MolForge

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Related Compounds

N-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 55408283
1-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 119167659
2-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 55376070
2-chloro-N-[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 98596036
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268073
N-[1-oxo-3-phenyl-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]furan-2-carboxamide
CID 46700233
2-chloro-N-[(2R)-4-methylsulfanyl-1-oxo-1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]butan-2-yl]benzamide
CID 95270236
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 60552877
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide (CID 41268322) is 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
The InChIKey is QCKYJMRZNANLGG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-30-13-11-21(26-22(28)16-7-2-4-8-18(16)24)23(29)27-12-10-20-17(14-27)15-6-3-5-9-19(15)25-20/h2-9,21,25H,10-14H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide?
2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide has a molecular weight of 441.98 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-4-methylsulfanyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide is sourced from PubChem (CID 41268322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).