N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide

C21H25N3O2S — CID 46395637

IUPACN-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
SMILESCOCCCNC(=O)Cn1ccc2c(SCc3ccc(C)cc3)nccc21
InChIInChI=1S/C21H25N3O2S/c1-16-4-6-17(7-5-16)15-27-21-18-9-12-24(19(18)8-11-23-21)14-20(25)22-10-3-13-26-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,22,25)
InChIKeyCDZIPBZEHLPXQF-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.79
Rot. Bonds9

About N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide

N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide (PubChem CID 46395637) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
PubChem CID46395637
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide
SMILESCOCCCNC(=O)Cn1ccc2c(SCc3ccc(C)cc3)nccc21
InChIInChI=1S/C21H25N3O2S/c1-16-4-6-17(7-5-16)15-27-21-18-9-12-24(19(18)8-11-23-21)14-20(25)22-10-3-13-26-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,22,25)
InChIKeyCDZIPBZEHLPXQF-UHFFFAOYSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The IUPAC name of N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide (CID 46395637) is N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide is COCCCNC(=O)Cn1ccc2c(SCc3ccc(C)cc3)nccc21.
What is the InChIKey of N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
The InChIKey is CDZIPBZEHLPXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-16-4-6-17(7-5-16)15-27-21-18-9-12-24(19(18)8-11-23-21)14-20(25)22-10-3-13-26-2/h4-9,11-12H,3,10,13-15H2,1-2H3,(H,22,25).
What are the key properties of N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide?
N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide has a molecular weight of 383.52 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[4-[(4-methylphenyl)methylsulfanyl]pyrrolo[3,2-c]pyridin-1-yl]acetamide is sourced from PubChem (CID 46395637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).