4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

C18H14IN3O3S — CID 90427953

IUPAC4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(I)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14IN3O3S/c1-10-15(11(2)25-22-10)13-8-20-18-16(14(19)9-21-18)17(13)26(23,24)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyDQAMZNBTSFNWBM-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.27
Rot. Bonds3

About 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90427953) has the molecular formula C18H14IN3O3S and a molecular weight of 479.30 g/mol. Its IUPAC name is 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90427953
Molecular FormulaC18H14IN3O3S
Molecular Weight479.30 g/mol
Exact Mass478.98
IUPAC Name4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]cc(I)c2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H14IN3O3S/c1-10-15(11(2)25-22-10)13-8-20-18-16(14(19)9-21-18)17(13)26(23,24)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,20,21)
InChIKeyDQAMZNBTSFNWBM-UHFFFAOYSA-N
XLogP4.27
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90427953) is 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]cc(I)c2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DQAMZNBTSFNWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14IN3O3S/c1-10-15(11(2)25-22-10)13-8-20-18-16(14(19)9-21-18)17(13)26(23,24)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,20,21).
What are the key properties of 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 479.30 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzenesulfonyl)-3-iodo-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90427953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).