1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine

C26H28N4O2S — CID 59238688

IUPAC1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine
SMILESCC1CC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)=CC(C)(C)C1
InChIInChI=1S/C26H28N4O2S/c1-18-10-19(13-26(2,3)12-18)20-11-23-24(21-15-28-29(4)16-21)17-30(25(23)27-14-20)33(31,32)22-8-6-5-7-9-22/h5-9,11,13-18H,10,12H2,1-4H3
InChIKeyIHUGKCJYJAKOCW-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.51
Rot. Bonds4

About 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238688) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238688
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine
SMILESCC1CC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)=CC(C)(C)C1
InChIInChI=1S/C26H28N4O2S/c1-18-10-19(13-26(2,3)12-18)20-11-23-24(21-15-28-29(4)16-21)17-30(25(23)27-14-20)33(31,32)22-8-6-5-7-9-22/h5-9,11,13-18H,10,12H2,1-4H3
InChIKeyIHUGKCJYJAKOCW-UHFFFAOYSA-N
XLogP5.51
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine (CID 59238688) is 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine is CC1CC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)=CC(C)(C)C1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is IHUGKCJYJAKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-18-10-19(13-26(2,3)12-18)20-11-23-24(21-15-28-29(4)16-21)17-30(25(23)27-14-20)33(31,32)22-8-6-5-7-9-22/h5-9,11,13-18H,10,12H2,1-4H3.
What are the key properties of 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 460.60 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)-5-(3,3,5-trimethylcyclohexen-1-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).