3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide

C23H20F3N5O — CID 156815772

IUPAC3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCn1cncn1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H20F3N5O/c24-16-3-1-13(2-4-16)21-20(18-9-17(25)10-19(26)22(18)30-21)14-7-15(8-14)23(32)28-5-6-31-12-27-11-29-31/h1-4,9-12,14-15,30H,5-8H2,(H,28,32)
InChIKeyVHCCLDQALDOGAX-UHFFFAOYSA-N
MW439.44 g/mol
LogP4.15
Rot. Bonds6

About 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide

3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 156815772) has the molecular formula C23H20F3N5O and a molecular weight of 439.44 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID156815772
Molecular FormulaC23H20F3N5O
Molecular Weight439.44 g/mol
Exact Mass439.16
IUPAC Name3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide
SMILESO=C(NCCn1cncn1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIInChI=1S/C23H20F3N5O/c24-16-3-1-13(2-4-16)21-20(18-9-17(25)10-19(26)22(18)30-21)14-7-15(8-14)23(32)28-5-6-31-12-27-11-29-31/h1-4,9-12,14-15,30H,5-8H2,(H,28,32)
InChIKeyVHCCLDQALDOGAX-UHFFFAOYSA-N
XLogP4.15
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide (CID 156815772) is 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide is O=C(NCCn1cncn1)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.
What is the InChIKey of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is VHCCLDQALDOGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O/c24-16-3-1-13(2-4-16)21-20(18-9-17(25)10-19(26)22(18)30-21)14-7-15(8-14)23(32)28-5-6-31-12-27-11-29-31/h1-4,9-12,14-15,30H,5-8H2,(H,28,32).
What are the key properties of 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide?
3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[2-(1,2,4-triazol-1-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 156815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).