4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

C20H12BrFN2O3S — CID 73014047

IUPAC4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H12BrFN2O3S/c21-17-8-9-23-20-16(17)11-19(13-6-7-14(12-25)18(22)10-13)24(20)28(26,27)15-4-2-1-3-5-15/h1-12H
InChIKeyMOJDVYKUVNTYPY-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.65
Rot. Bonds4

About 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde

4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (PubChem CID 73014047) has the molecular formula C20H12BrFN2O3S and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
PubChem CID73014047
Molecular FormulaC20H12BrFN2O3S
Molecular Weight459.30 g/mol
Exact Mass457.97
IUPAC Name4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde
SMILESO=Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1F
InChIInChI=1S/C20H12BrFN2O3S/c21-17-8-9-23-20-16(17)11-19(13-6-7-14(12-25)18(22)10-13)24(20)28(26,27)15-4-2-1-3-5-15/h1-12H
InChIKeyMOJDVYKUVNTYPY-UHFFFAOYSA-N
XLogP4.65
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The IUPAC name of 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde (CID 73014047) is 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The canonical SMILES for 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is O=Cc1ccc(-c2cc3c(Br)ccnc3n2S(=O)(=O)c2ccccc2)cc1F.
What is the InChIKey of 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
The InChIKey is MOJDVYKUVNTYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrFN2O3S/c21-17-8-9-23-20-16(17)11-19(13-6-7-14(12-25)18(22)10-13)24(20)28(26,27)15-4-2-1-3-5-15/h1-12H.
What are the key properties of 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde?
4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde has a molecular weight of 459.30 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]-2-fluorobenzaldehyde is sourced from PubChem (CID 73014047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).