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

C26H25N3O5S — CID 68634599

IUPAC2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1
InChIInChI=1S/C26H25N3O5S/c30-25(31)15-18-3-7-21(8-4-18)34-17-20-16-24-23(11-12-27-26(24)28-20)19-5-9-22(10-6-19)35(32,33)29-13-1-2-14-29/h3-12,16H,1-2,13-15,17H2,(H,27,28)(H,30,31)
InChIKeyFCVXBZPIRNFZAF-UHFFFAOYSA-N
MW491.57 g/mol
LogP4.22
Rot. Bonds8

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

2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid (PubChem CID 68634599) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
PubChem CID68634599
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1
InChIInChI=1S/C26H25N3O5S/c30-25(31)15-18-3-7-21(8-4-18)34-17-20-16-24-23(11-12-27-26(24)28-20)19-5-9-22(10-6-19)35(32,33)29-13-1-2-14-29/h3-12,16H,1-2,13-15,17H2,(H,27,28)(H,30,31)
InChIKeyFCVXBZPIRNFZAF-UHFFFAOYSA-N
XLogP4.22
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]benzoic acid
CID 70922935
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
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
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-[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
2-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylamino]phenyl]acetic acid
CID 45473270

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid (CID 68634599) is 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2cc3c(-c4ccc(S(=O)(=O)N5CCCC5)cc4)ccnc3[nH]2)cc1.
What is the InChIKey of 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid?
The InChIKey is FCVXBZPIRNFZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c30-25(31)15-18-3-7-21(8-4-18)34-17-20-16-24-23(11-12-27-26(24)28-20)19-5-9-22(10-6-19)35(32,33)29-13-1-2-14-29/h3-12,16H,1-2,13-15,17H2,(H,27,28)(H,30,31).
What are the key properties of 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid?
2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid has a molecular weight of 491.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 68634599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).