6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

C23H20BrN3O3S — CID 141470057

IUPAC6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2=CC(c3cc4c(Br)ccnc4n3S(=O)(=O)c3ccccc3)=CCC21
InChIInChI=1S/C23H20BrN3O3S/c1-23(2)17-9-8-14(12-19(17)26-22(23)28)20-13-16-18(24)10-11-25-21(16)27(20)31(29,30)15-6-4-3-5-7-15/h3-8,10-13,17H,9H2,1-2H3,(H,26,28)
InChIKeyWVOPZTPSKOIENC-UHFFFAOYSA-N
MW498.40 g/mol
LogP4.48
Rot. Bonds3

About 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one

6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (PubChem CID 141470057) has the molecular formula C23H20BrN3O3S and a molecular weight of 498.40 g/mol. Its IUPAC name is 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.

Molecular Properties

Compound Name6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
PubChem CID141470057
Molecular FormulaC23H20BrN3O3S
Molecular Weight498.40 g/mol
Exact Mass497.04
IUPAC Name6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one
SMILESCC1(C)C(=O)NC2=CC(c3cc4c(Br)ccnc4n3S(=O)(=O)c3ccccc3)=CCC21
InChIInChI=1S/C23H20BrN3O3S/c1-23(2)17-9-8-14(12-19(17)26-22(23)28)20-13-16-18(24)10-11-25-21(16)27(20)31(29,30)15-6-4-3-5-7-15/h3-8,10-13,17H,9H2,1-2H3,(H,26,28)
InChIKeyWVOPZTPSKOIENC-UHFFFAOYSA-N
XLogP4.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-2-amine
CID 68995217
1-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]ethanone
CID 59744435
4-[4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 69000477
2-[3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]phenyl]ethanol
CID 68998083
4-[4-[4-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]phenyl]morpholine
CID 118537751
1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridine
CID 45074561
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
1-(benzenesulfonyl)-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 74888568
[1-(benzenesulfonyl)-2-methylpyrrolo[2,3-b]pyridin-4-yl]boronic acid
CID 57416458
1-(benzenesulfonyl)-2-methyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[2,3-b]pyridine
CID 68635063
1-(benzenesulfonyl)-5-bromo-2-iodo-4-methylpyrrolo[2,3-b]pyridine
CID 121228709
4-chloro-2-(1H-indol-3-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 141080529

Frequently Asked Questions

What is the IUPAC name of 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The IUPAC name of 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one (CID 141470057) is 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one.
What is the SMILES notation for 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The canonical SMILES for 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is CC1(C)C(=O)NC2=CC(c3cc4c(Br)ccnc4n3S(=O)(=O)c3ccccc3)=CCC21.
What is the InChIKey of 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
The InChIKey is WVOPZTPSKOIENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O3S/c1-23(2)17-9-8-14(12-19(17)26-22(23)28)20-13-16-18(24)10-11-25-21(16)27(20)31(29,30)15-6-4-3-5-7-15/h3-8,10-13,17H,9H2,1-2H3,(H,26,28).
What are the key properties of 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one?
6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one has a molecular weight of 498.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-3,3-dimethyl-3a,4-dihydro-1H-indol-2-one is sourced from PubChem (CID 141470057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).