1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole

C29H21FN4O2S — CID 58200429

IUPAC1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole
SMILESCn1nc(-c2cccnc2)cc1-c1ccc2c(c1)cc(-c1ccccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H21FN4O2S/c1-33-28(18-26(32-33)21-8-7-15-31-19-21)20-13-14-27-22(16-20)17-29(24-11-5-6-12-25(24)30)34(27)37(35,36)23-9-3-2-4-10-23/h2-19H,1H3
InChIKeyMTXDCYAPGWESHU-UHFFFAOYSA-N
MW508.58 g/mol
LogP6.15
Rot. Bonds5

About 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole

1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole (PubChem CID 58200429) has the molecular formula C29H21FN4O2S and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole
PubChem CID58200429
Molecular FormulaC29H21FN4O2S
Molecular Weight508.58 g/mol
Exact Mass508.14
IUPAC Name1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole
SMILESCn1nc(-c2cccnc2)cc1-c1ccc2c(c1)cc(-c1ccccc1F)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H21FN4O2S/c1-33-28(18-26(32-33)21-8-7-15-31-19-21)20-13-14-27-22(16-20)17-29(24-11-5-6-12-25(24)30)34(27)37(35,36)23-9-3-2-4-10-23/h2-19H,1H3
InChIKeyMTXDCYAPGWESHU-UHFFFAOYSA-N
XLogP6.15
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.15
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-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole (CID 58200429) is 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole is Cn1nc(-c2cccnc2)cc1-c1ccc2c(c1)cc(-c1ccccc1F)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole?
The InChIKey is MTXDCYAPGWESHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O2S/c1-33-28(18-26(32-33)21-8-7-15-31-19-21)20-13-14-27-22(16-20)17-29(24-11-5-6-12-25(24)30)34(27)37(35,36)23-9-3-2-4-10-23/h2-19H,1H3.
What are the key properties of 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole?
1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole has a molecular weight of 508.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2-fluorophenyl)-5-(1-methyl-3-pyridin-3-ylpyrazol-5-yl)indole is sourced from PubChem (CID 58200429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).