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

C26H30N4O4S — CID 144710153

IUPAC4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)C(N=O)c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C26H30N4O4S/c1-5-10-19(11-6-2)25(28-31)23-16-30(35(32,33)21-12-8-7-9-13-21)26-22(23)14-20(15-27-26)24-17(3)29-34-18(24)4/h7-9,12-16,19,25H,5-6,10-11H2,1-4H3
InChIKeyAYLDGQIQDWVTHM-UHFFFAOYSA-N
MW494.62 g/mol
LogP6.57
Rot. Bonds10

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

4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 144710153) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID144710153
Molecular FormulaC26H30N4O4S
Molecular Weight494.62 g/mol
Exact Mass494.20
IUPAC Name4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCCCC(CCC)C(N=O)c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C26H30N4O4S/c1-5-10-19(11-6-2)25(28-31)23-16-30(35(32,33)21-12-8-7-9-13-21)26-22(23)14-20(15-27-26)24-17(3)29-34-18(24)4/h7-9,12-16,19,25H,5-6,10-11H2,1-4H3
InChIKeyAYLDGQIQDWVTHM-UHFFFAOYSA-N
XLogP6.57
TPSA107.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-Dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole
CID 127045872
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-(3-fluorophenyl)sulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90427356
4-[3-(3-fluorophenyl)sulfinyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448946
4-[3-(3-fluorophenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
CID 90448947
4-[3-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
1-[4-[[5-(3,5-Dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1-piperidyl]-2,2,2-trifluoro-ethanone
CID 117628223
4-[3-[1-(4,4-Difluorocyclohexyl)propyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628258
4-[3-(4,4-difluorocyclo-hexen-1-yl)-1H-pyrrolo [2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628273
(4,4-difluorocyclohexyl)-[5-(3,5-dimethylisoxazol-4-yl)-1H-pyrrolo[2,3-b] pyridin-3-yl]methanone
CID 117628310

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 144710153) is 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is CCCC(CCC)C(N=O)c1cn(S(=O)(=O)c2ccccc2)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is AYLDGQIQDWVTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-5-10-19(11-6-2)25(28-31)23-16-30(35(32,33)21-12-8-7-9-13-21)26-22(23)14-20(15-27-26)24-17(3)29-34-18(24)4/h7-9,12-16,19,25H,5-6,10-11H2,1-4H3.
What are the key properties of 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 494.62 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-3-(1-nitroso-2-propylpentyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 144710153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).