2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine

C25H25N3S — CID 176573645

IUPAC2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
SMILESCc1cnc2cc(-c3cc(SCc4ccccc4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C25H25N3S/c1-18-13-24-23(26-16-18)15-22(27-24)21-14-20(29-17-19-7-3-2-4-8-19)9-10-25(21)28-11-5-6-12-28/h2-4,7-10,13-16,27H,5-6,11-12,17H2,1H3
InChIKeyNHWUFBXNBGHQTE-UHFFFAOYSA-N
MW399.56 g/mol
LogP6.43
Rot. Bonds5

About 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine

2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine (PubChem CID 176573645) has the molecular formula C25H25N3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
PubChem CID176573645
Molecular FormulaC25H25N3S
Molecular Weight399.56 g/mol
Exact Mass399.18
IUPAC Name2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine
SMILESCc1cnc2cc(-c3cc(SCc4ccccc4)ccc3N3CCCC3)[nH]c2c1
InChIInChI=1S/C25H25N3S/c1-18-13-24-23(26-16-18)15-22(27-24)21-14-20(29-17-19-7-3-2-4-8-19)9-10-25(21)28-11-5-6-12-28/h2-4,7-10,13-16,27H,5-6,11-12,17H2,1H3
InChIKeyNHWUFBXNBGHQTE-UHFFFAOYSA-N
XLogP6.43
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine (CID 176573645) is 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine is Cc1cnc2cc(-c3cc(SCc4ccccc4)ccc3N3CCCC3)[nH]c2c1.
What is the InChIKey of 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is NHWUFBXNBGHQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3S/c1-18-13-24-23(26-16-18)15-22(27-24)21-14-20(29-17-19-7-3-2-4-8-19)9-10-25(21)28-11-5-6-12-28/h2-4,7-10,13-16,27H,5-6,11-12,17H2,1H3.
What are the key properties of 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine?
2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 399.56 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzylsulfanyl-2-pyrrolidin-1-ylphenyl)-6-methyl-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 176573645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).