4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid

C25H23N3O5S — CID 70922935

IUPAC4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1
InChIInChI=1S/C25H23N3O5S/c29-25(30)18-3-7-20(8-4-18)33-16-19-15-23-22(11-12-26-24(23)27-19)17-5-9-21(10-6-17)34(31,32)28-13-1-2-14-28/h3-12,15H,1-2,13-14,16H2,(H,26,27)(H,29,30)
InChIKeyOSUMWZSXAYINAJ-UHFFFAOYSA-N
MW477.54 g/mol
LogP4.29
Rot. Bonds7

About 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid

4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid (PubChem CID 70922935) has the molecular formula C25H23N3O5S and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
PubChem CID70922935
Molecular FormulaC25H23N3O5S
Molecular Weight477.54 g/mol
Exact Mass477.14
IUPAC Name4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
SMILESO=C(O)c1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1
InChIInChI=1S/C25H23N3O5S/c29-25(30)18-3-7-20(8-4-18)33-16-19-15-23-22(11-12-26-24(23)27-19)17-5-9-21(10-6-17)34(31,32)28-13-1-2-14-28/h3-12,15H,1-2,13-14,16H2,(H,26,27)(H,29,30)
InChIKeyOSUMWZSXAYINAJ-UHFFFAOYSA-N
XLogP4.29
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
CID 68634599
2-(pyridin-4-yloxymethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744372
[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanol
CID 24985458
[2-[3-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87524415
2-benzyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 24985454
2-[(5-methylpyrazol-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 59744392
2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine;2,2,2-trifluoroacetic acid
CID 68634498
1-pyridin-3-yl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 68633397
1-methyl-N-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-amine
CID 59744485
1-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]ethanol;2,2,2-trifluoroacetic acid
CID 68633501
2-[(1-piperidin-4-ylpiperidin-2-yl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 90752498
6-oxo-2-[(4-pyrrolidin-1-ylsulfonylphenoxy)methyl]-1H-pyrimidine-5-carboxylic acid
CID 100802359

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid (CID 70922935) is 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid is O=C(O)c1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1.
What is the InChIKey of 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid?
The InChIKey is OSUMWZSXAYINAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S/c29-25(30)18-3-7-20(8-4-18)33-16-19-15-23-22(11-12-26-24(23)27-19)17-5-9-21(10-6-17)34(31,32)28-13-1-2-14-28/h3-12,15H,1-2,13-14,16H2,(H,26,27)(H,29,30).
What are the key properties of 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid?
4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid has a molecular weight of 477.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 70922935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).