1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole

C30H22F2N4O2S — CID 58200549

IUPAC1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole
SMILESCCn1nc(-c2ccccn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H22F2N4O2S/c1-2-35-28(19-26(34-35)25-13-6-7-16-33-25)20-14-15-27-21(17-20)18-29(30-23(31)11-8-12-24(30)32)36(27)39(37,38)22-9-4-3-5-10-22/h3-19H,2H2,1H3
InChIKeyZQYWJBZYUBJUPZ-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.77
Rot. Bonds6

About 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole

1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole (PubChem CID 58200549) has the molecular formula C30H22F2N4O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole
PubChem CID58200549
Molecular FormulaC30H22F2N4O2S
Molecular Weight540.60 g/mol
Exact Mass540.14
IUPAC Name1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole
SMILESCCn1nc(-c2ccccn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H22F2N4O2S/c1-2-35-28(19-26(34-35)25-13-6-7-16-33-25)20-14-15-27-21(17-20)18-29(30-23(31)11-8-12-24(30)32)36(27)39(37,38)22-9-4-3-5-10-22/h3-19H,2H2,1H3
InChIKeyZQYWJBZYUBJUPZ-UHFFFAOYSA-N
XLogP6.77
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole (CID 58200549) is 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole is CCn1nc(-c2ccccn2)cc1-c1ccc2c(c1)cc(-c1c(F)cccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole?
The InChIKey is ZQYWJBZYUBJUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N4O2S/c1-2-35-28(19-26(34-35)25-13-6-7-16-33-25)20-14-15-27-21(17-20)18-29(30-23(31)11-8-12-24(30)32)36(27)39(37,38)22-9-4-3-5-10-22/h3-19H,2H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole?
1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole has a molecular weight of 540.60 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2,6-difluorophenyl)-5-(1-ethyl-3-pyridin-2-ylpyrazol-5-yl)indole is sourced from PubChem (CID 58200549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).