1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C24H22N4O4S — CID 59238718

IUPAC1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C24H22N4O4S/c1-27-15-19(14-26-27)22-16-28(33(29,30)20-5-3-2-4-6-20)23-21(22)11-18(13-25-23)17-7-8-24(12-17)31-9-10-32-24/h2-6,11-16H,7-10H2,1H3
InChIKeyQRHALTURPNRBIW-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.59
Rot. Bonds4

About 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238718) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238718
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5(CC4)OCCO5)cc23)cn1
InChIInChI=1S/C24H22N4O4S/c1-27-15-19(14-26-27)22-16-28(33(29,30)20-5-3-2-4-6-20)23-21(22)11-18(13-25-23)17-7-8-24(12-17)31-9-10-32-24/h2-6,11-16H,7-10H2,1H3
InChIKeyQRHALTURPNRBIW-UHFFFAOYSA-N
XLogP3.59
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238718) is 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is Cn1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncc(C4=CC5(CC4)OCCO5)cc23)cn1.
What is the InChIKey of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is QRHALTURPNRBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-27-15-19(14-26-27)22-16-28(33(29,30)20-5-3-2-4-6-20)23-21(22)11-18(13-25-23)17-7-8-24(12-17)31-9-10-32-24/h2-6,11-16H,7-10H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 462.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-(1,4-dioxaspiro[4.4]non-8-en-8-yl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).