5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine

C29H22N6O3S — CID 135497882

IUPAC5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)cc34)nc12
InChIInChI=1S/C29H22N6O3S/c1-38-17-18-8-7-12-24-26(18)32-29(31-24)27-22-14-19(15-30-28(22)34-33-27)23-16-35(25-13-6-5-11-21(23)25)39(36,37)20-9-3-2-4-10-20/h2-16H,17H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyRLKNWWCOYKYFJD-UHFFFAOYSA-N
MW534.60 g/mol
LogP5.51
Rot. Bonds6

About 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine

5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 135497882) has the molecular formula C29H22N6O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
PubChem CID135497882
Molecular FormulaC29H22N6O3S
Molecular Weight534.60 g/mol
Exact Mass534.15
IUPAC Name5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine
SMILESCOCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)cc34)nc12
InChIInChI=1S/C29H22N6O3S/c1-38-17-18-8-7-12-24-26(18)32-29(31-24)27-22-14-19(15-30-28(22)34-33-27)23-16-35(25-13-6-5-11-21(23)25)39(36,37)20-9-3-2-4-10-20/h2-16H,17H2,1H3,(H,31,32)(H,30,33,34)
InChIKeyRLKNWWCOYKYFJD-UHFFFAOYSA-N
XLogP5.51
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine (CID 135497882) is 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is COCc1cccc2[nH]c(-c3[nH]nc4ncc(-c5cn(S(=O)(=O)c6ccccc6)c6ccccc56)cc34)nc12.
What is the InChIKey of 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
The InChIKey is RLKNWWCOYKYFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N6O3S/c1-38-17-18-8-7-12-24-26(18)32-29(31-24)27-22-14-19(15-30-28(22)34-33-27)23-16-35(25-13-6-5-11-21(23)25)39(36,37)20-9-3-2-4-10-20/h2-16H,17H2,1H3,(H,31,32)(H,30,33,34).
What are the key properties of 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine?
5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 534.60 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)indol-3-yl]-3-[4-(methoxymethyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 135497882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).