N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

C26H31N3O2S — CID 60552877

IUPACN-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N3O2S/c1-18-24(21-10-6-7-11-22(21)27-18)19-12-15-29(16-13-19)26(31)23(14-17-32-2)28-25(30)20-8-4-3-5-9-20/h3-11,19,23,27H,12-17H2,1-2H3,(H,28,30)
InChIKeyVCWPKMMOWFRHJG-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.73
Rot. Bonds7

About N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide

N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 60552877) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID60552877
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC NameN-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1
InChIInChI=1S/C26H31N3O2S/c1-18-24(21-10-6-7-11-22(21)27-18)19-12-15-29(16-13-19)26(31)23(14-17-32-2)28-25(30)20-8-4-3-5-9-20/h3-11,19,23,27H,12-17H2,1-2H3,(H,28,30)
InChIKeyVCWPKMMOWFRHJG-UHFFFAOYSA-N
XLogP4.73
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-1H-indol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 113087330
4-methoxy-N-[3-methyl-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide
CID 60552904
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-benzamido-4-methylsulfanylbutanoate
CID 42964947
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
N-[1-(4-aminopiperidin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119373540
cyclobutyl-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]methanone
CID 113087328
6-(2-benzamido-4-methylsulfanylbutanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174714
N-[(2R)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51926685
N-[1-[4-(acetamidomethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 55746092
N-[1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 119517457
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 35012736
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 60552877) is N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)N1CCC(c2c(C)[nH]c3ccccc23)CC1.
What is the InChIKey of N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is VCWPKMMOWFRHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-18-24(21-10-6-7-11-22(21)27-18)19-12-15-29(16-13-19)26(31)23(14-17-32-2)28-25(30)20-8-4-3-5-9-20/h3-11,19,23,27H,12-17H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 449.62 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 60552877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).