3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid

C26H22N4O4S — CID 138491022

IUPAC3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc3c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)ccnc3[nH]2)C1
InChIInChI=1S/C26H22N4O4S/c31-26(32)29-13-11-17(15-29)23-14-21-19(10-12-27-25(21)28-23)22-16-30(24-9-5-4-8-20(22)24)35(33,34)18-6-2-1-3-7-18/h1-10,12,14,16-17H,11,13,15H2,(H,27,28)(H,31,32)
InChIKeyKUBUTIUFGQVFCY-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.89
Rot. Bonds4

About 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid

3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 138491022) has the molecular formula C26H22N4O4S and a molecular weight of 486.55 g/mol. Its IUPAC name is 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID138491022
Molecular FormulaC26H22N4O4S
Molecular Weight486.55 g/mol
Exact Mass486.14
IUPAC Name3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2cc3c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)ccnc3[nH]2)C1
InChIInChI=1S/C26H22N4O4S/c31-26(32)29-13-11-17(15-29)23-14-21-19(10-12-27-25(21)28-23)22-16-30(24-9-5-4-8-20(22)24)35(33,34)18-6-2-1-3-7-18/h1-10,12,14,16-17H,11,13,15H2,(H,27,28)(H,31,32)
InChIKeyKUBUTIUFGQVFCY-UHFFFAOYSA-N
XLogP4.89
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid (CID 138491022) is 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(c2cc3c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)ccnc3[nH]2)C1.
What is the InChIKey of 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is KUBUTIUFGQVFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4S/c31-26(32)29-13-11-17(15-29)23-14-21-19(10-12-27-25(21)28-23)22-16-30(24-9-5-4-8-20(22)24)35(33,34)18-6-2-1-3-7-18/h1-10,12,14,16-17H,11,13,15H2,(H,27,28)(H,31,32).
What are the key properties of 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid?
3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138491022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).