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

C23H21FN4O3S — CID 134534491

IUPACN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide
SMILESCn1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)cn1
InChIInChI=1S/C23H21FN4O3S/c1-27-12-16(11-25-27)21-13-28(19-5-3-17(24)4-6-19)22-10-15(2-7-20(21)22)23(29)26-18-8-9-32(30,31)14-18/h2-7,10-13,18H,8-9,14H2,1H3,(H,26,29)
InChIKeyCPQFMJVUDDFSGW-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.09
Rot. Bonds4

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

N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide (PubChem CID 134534491) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide
PubChem CID134534491
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide
SMILESCn1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)cn1
InChIInChI=1S/C23H21FN4O3S/c1-27-12-16(11-25-27)21-13-28(19-5-3-17(24)4-6-19)22-10-15(2-7-20(21)22)23(29)26-18-8-9-32(30,31)14-18/h2-7,10-13,18H,8-9,14H2,1H3,(H,26,29)
InChIKeyCPQFMJVUDDFSGW-UHFFFAOYSA-N
XLogP3.09
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.09
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-(1-methylpyrazol-4-yl)indole-6-carboxamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide (CID 134534491) is N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide is Cn1cc(-c2cn(-c3ccc(F)cc3)c3cc(C(=O)NC4CCS(=O)(=O)C4)ccc23)cn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide?
The InChIKey is CPQFMJVUDDFSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-27-12-16(11-25-27)21-13-28(19-5-3-17(24)4-6-19)22-10-15(2-7-20(21)22)23(29)26-18-8-9-32(30,31)14-18/h2-7,10-13,18H,8-9,14H2,1H3,(H,26,29).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide?
N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)indole-6-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 3.09, 4 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-(1-methylpyrazol-4-yl)indole-6-carboxamide is sourced from PubChem (CID 134534491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).