6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one

C23H21N2OS+ — CID 176809814

IUPAC6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccsc3C2=O)c1
InChIInChI=1S/C23H21N2OS/c1-16(17-5-3-2-4-6-17)24-12-10-20-19(15-24)9-13-25(20)21-8-7-18-11-14-27-23(18)22(21)26/h2-6,9-16,21H,7-8H2,1H3/q+1
InChIKeyAUMBZLOYYANPMF-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.97
Rot. Bonds3

About 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one

6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one (PubChem CID 176809814) has the molecular formula C23H21N2OS+ and a molecular weight of 373.50 g/mol. Its IUPAC name is 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one.

Molecular Properties

Compound Name6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one
PubChem CID176809814
Molecular FormulaC23H21N2OS+
Molecular Weight373.50 g/mol
Exact Mass373.14
IUPAC Name6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one
SMILESCC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccsc3C2=O)c1
InChIInChI=1S/C23H21N2OS/c1-16(17-5-3-2-4-6-17)24-12-10-20-19(15-24)9-13-25(20)21-8-7-18-11-14-27-23(18)22(21)26/h2-6,9-16,21H,7-8H2,1H3/q+1
InChIKeyAUMBZLOYYANPMF-UHFFFAOYSA-N
XLogP4.97
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The IUPAC name of 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one (CID 176809814) is 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one.
What is the SMILES notation for 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The canonical SMILES for 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one is CC(c1ccccc1)[n+]1ccc2c(ccn2C2CCc3ccsc3C2=O)c1.
What is the InChIKey of 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one?
The InChIKey is AUMBZLOYYANPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2OS/c1-16(17-5-3-2-4-6-17)24-12-10-20-19(15-24)9-13-25(20)21-8-7-18-11-14-27-23(18)22(21)26/h2-6,9-16,21H,7-8H2,1H3/q+1.
What are the key properties of 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one?
6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one has a molecular weight of 373.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(1-phenylethyl)pyrrolo[3,2-c]pyridin-5-ium-1-yl]-5,6-dihydro-4H-1-benzothiophen-7-one is sourced from PubChem (CID 176809814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).