N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

C28H17F3N4O3S — CID 58368797

IUPACN-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ccc4c3)cc12
InChIInChI=1S/C28H17F3N4O3S/c29-18-2-1-3-19(12-18)39(37,38)35-24-7-5-22(30)25(26(24)31)27(36)21-14-34-28-20(21)11-17(13-33-28)15-4-6-23-16(10-15)8-9-32-23/h1-14,32,35H,(H,33,34)
InChIKeyLPWCEFSPJVEXBZ-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.16
Rot. Bonds6

About N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide

N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368797) has the molecular formula C28H17F3N4O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID58368797
Molecular FormulaC28H17F3N4O3S
Molecular Weight546.53 g/mol
Exact Mass546.10
IUPAC NameN-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ccc4c3)cc12
InChIInChI=1S/C28H17F3N4O3S/c29-18-2-1-3-19(12-18)39(37,38)35-24-7-5-22(30)25(26(24)31)27(36)21-14-34-28-20(21)11-17(13-33-28)15-4-6-23-16(10-15)8-9-32-23/h1-14,32,35H,(H,33,34)
InChIKeyLPWCEFSPJVEXBZ-UHFFFAOYSA-N
XLogP6.16
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368797) is N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cccc(F)c2)c1F)c1c[nH]c2ncc(-c3ccc4[nH]ccc4c3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is LPWCEFSPJVEXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O3S/c29-18-2-1-3-19(12-18)39(37,38)35-24-7-5-22(30)25(26(24)31)27(36)21-14-34-28-20(21)11-17(13-33-28)15-4-6-23-16(10-15)8-9-32-23/h1-14,32,35H,(H,33,34).
What are the key properties of N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 546.53 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).