2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C23H28N4OS — CID 50840299

IUPAC2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc2c(SCc3ccccc3)nccc21)NCCCN1CCCC1
InChIInChI=1S/C23H28N4OS/c28-22(24-11-6-15-26-13-4-5-14-26)17-27-16-10-20-21(27)9-12-25-23(20)29-18-19-7-2-1-3-8-19/h1-3,7-10,12,16H,4-6,11,13-15,17-18H2,(H,24,28)
InChIKeyIPPYXEVKAGSXIZ-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.93
Rot. Bonds9

About 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 50840299) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID50840299
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc2c(SCc3ccccc3)nccc21)NCCCN1CCCC1
InChIInChI=1S/C23H28N4OS/c28-22(24-11-6-15-26-13-4-5-14-26)17-27-16-10-20-21(27)9-12-25-23(20)29-18-19-7-2-1-3-8-19/h1-3,7-10,12,16H,4-6,11,13-15,17-18H2,(H,24,28)
InChIKeyIPPYXEVKAGSXIZ-UHFFFAOYSA-N
XLogP3.93
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
CID 46395637
2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 122174616
N-[3-(azepan-1-yl)propyl]-2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)acetamide
CID 22580628
3-benzylsulfanyl-5-(3-pyrrolidin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54309791
2-phenylsulfanyl-N-(4-pyrrolidin-1-ylbutyl)acetamide
CID 39082370
N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 166249976
2-(4-phenylmethoxyphenoxy)-N-(3-piperidin-1-ylpropyl)acetamide
CID 9405904
2-phenyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975347
2-(5-piperidin-1-ylsulfonylindol-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20918879
3-indol-1-yl-N-(4-pyrrolidin-1-ylbutyl)propanamide
CID 84556804
2-(4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 22522552
4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 20887292

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 50840299) is 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(Cn1ccc2c(SCc3ccccc3)nccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is IPPYXEVKAGSXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c28-22(24-11-6-15-26-13-4-5-14-26)17-27-16-10-20-21(27)9-12-25-23(20)29-18-19-7-2-1-3-8-19/h1-3,7-10,12,16H,4-6,11,13-15,17-18H2,(H,24,28).
What are the key properties of 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 408.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfanylpyrrolo[3,2-c]pyridin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 50840299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).