2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid

C22H17ClN2O3S — CID 118623022

IUPAC2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2n1CO
InChIInChI=1S/C22H17ClN2O3S/c23-17-10-19-18(11-20(25(19)13-26)29-12-21(27)28)24-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,26H,12-13H2,(H,27,28)
InChIKeyCJXQEOXKUKUOOM-UHFFFAOYSA-N
MW424.91 g/mol
LogP5.15
Rot. Bonds6

About 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid

2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid (PubChem CID 118623022) has the molecular formula C22H17ClN2O3S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid
PubChem CID118623022
Molecular FormulaC22H17ClN2O3S
Molecular Weight424.91 g/mol
Exact Mass424.06
IUPAC Name2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2n1CO
InChIInChI=1S/C22H17ClN2O3S/c23-17-10-19-18(11-20(25(19)13-26)29-12-21(27)28)24-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,26H,12-13H2,(H,27,28)
InChIKeyCJXQEOXKUKUOOM-UHFFFAOYSA-N
XLogP5.15
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.91
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid (CID 118623022) is 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid is O=C(O)CSc1cc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2n1CO.
What is the InChIKey of 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid?
The InChIKey is CJXQEOXKUKUOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O3S/c23-17-10-19-18(11-20(25(19)13-26)29-12-21(27)28)24-22(17)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-11,26H,12-13H2,(H,27,28).
What are the key properties of 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid?
2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid has a molecular weight of 424.91 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(hydroxymethyl)-5-(4-phenylphenyl)pyrrolo[3,2-b]pyridin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 118623022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).