N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide

C28H23FN4O3S — CID 134534492

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H23FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22H,11,14,18H2,(H,31,34)
InChIKeyRWJDNOPTQAWEMG-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.54
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide (PubChem CID 134534492) has the molecular formula C28H23FN4O3S and a molecular weight of 514.58 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
PubChem CID134534492
Molecular FormulaC28H23FN4O3S
Molecular Weight514.58 g/mol
Exact Mass514.15
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H23FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22H,11,14,18H2,(H,31,34)
InChIKeyRWJDNOPTQAWEMG-UHFFFAOYSA-N
XLogP4.54
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide (CID 134534492) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(-n4cccn4)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
The InChIKey is RWJDNOPTQAWEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O3S/c29-21-6-8-23(9-7-21)32-17-26(19-3-1-4-24(15-19)33-13-2-12-30-33)25-10-5-20(16-27(25)32)28(34)31-22-11-14-37(35,36)18-22/h1-10,12-13,15-17,22H,11,14,18H2,(H,31,34).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(3-pyrazol-1-ylphenyl)indole-6-carboxamide is sourced from PubChem (CID 134534492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).