1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine

C26H28N4O4S — CID 59238743

IUPAC1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cnn1C
InChIInChI=1S/C26H28N4O4S/c1-18-23(16-28-29(18)2)24-17-30(35(31,32)21-6-4-3-5-7-21)25-22(24)14-20(15-27-25)19-8-10-26(11-9-19)33-12-13-34-26/h3-7,14-17,19H,8-13H2,1-2H3
InChIKeyDLPIUBXWOKYHKM-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.38
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238743) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238743
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine
SMILESCc1c(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cnn1C
InChIInChI=1S/C26H28N4O4S/c1-18-23(16-28-29(18)2)24-17-30(35(31,32)21-6-4-3-5-7-21)25-22(24)14-20(15-27-25)19-8-10-26(11-9-19)33-12-13-34-26/h3-7,14-17,19H,8-13H2,1-2H3
InChIKeyDLPIUBXWOKYHKM-UHFFFAOYSA-N
XLogP4.38
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine (CID 59238743) is 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine is Cc1c(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4CCC5(CC4)OCCO5)cc23)cnn1C.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is DLPIUBXWOKYHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-18-23(16-28-29(18)2)24-17-30(35(31,32)21-6-4-3-5-7-21)25-22(24)14-20(15-27-25)19-8-10-26(11-9-19)33-12-13-34-26/h3-7,14-17,19H,8-13H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 492.60 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1,5-dimethylpyrazol-4-yl)-5-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).