7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C29H24N4O4S2 — CID 56592189

IUPAC7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)c3n2)cc1
InChIInChI=1S/C29H24N4O4S2/c1-19(2)38(34,35)21-14-12-20(13-15-21)26-17-31-29-28(32-26)24(16-30-29)25-18-33(27-11-7-6-10-23(25)27)39(36,37)22-8-4-3-5-9-22/h3-19H,1-2H3,(H,30,31)
InChIKeyKKQDWRNISODMKE-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.67
Rot. Bonds6

About 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 56592189) has the molecular formula C29H24N4O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID56592189
Molecular FormulaC29H24N4O4S2
Molecular Weight556.67 g/mol
Exact Mass556.12
IUPAC Name7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)c3n2)cc1
InChIInChI=1S/C29H24N4O4S2/c1-19(2)38(34,35)21-14-12-20(13-15-21)26-17-31-29-28(32-26)24(16-30-29)25-18-33(27-11-7-6-10-23(25)27)39(36,37)22-8-4-3-5-9-22/h3-19H,1-2H3,(H,30,31)
InChIKeyKKQDWRNISODMKE-UHFFFAOYSA-N
XLogP5.67
TPSA114.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 56592189) is 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)c3n2)cc1.
What is the InChIKey of 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is KKQDWRNISODMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O4S2/c1-19(2)38(34,35)21-14-12-20(13-15-21)26-17-31-29-28(32-26)24(16-30-29)25-18-33(27-11-7-6-10-23(25)27)39(36,37)22-8-4-3-5-9-22/h3-19H,1-2H3,(H,30,31).
What are the key properties of 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 556.67 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(benzenesulfonyl)indol-3-yl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 56592189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).