(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone

C26H24FN3O2 — CID 171077566

IUPAC(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone
SMILESC=Cc1c(C(=O)c2cccc(-c3c(C)cnn3C3CCCCO3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C26H24FN3O2/c1-3-19-20-10-11-28-22(20)14-21(27)24(19)26(31)18-8-6-7-17(13-18)25-16(2)15-29-30(25)23-9-4-5-12-32-23/h3,6-8,10-11,13-15,23,28H,1,4-5,9,12H2,2H3
InChIKeyUHBKECRFLRUQCU-UHFFFAOYSA-N
MW429.50 g/mol
LogP6.05
Rot. Bonds5

About (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone

(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone (PubChem CID 171077566) has the molecular formula C26H24FN3O2 and a molecular weight of 429.50 g/mol. Its IUPAC name is (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone
PubChem CID171077566
Molecular FormulaC26H24FN3O2
Molecular Weight429.50 g/mol
Exact Mass429.19
IUPAC Name(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone
SMILESC=Cc1c(C(=O)c2cccc(-c3c(C)cnn3C3CCCCO3)c2)c(F)cc2[nH]ccc12
InChIInChI=1S/C26H24FN3O2/c1-3-19-20-10-11-28-22(20)14-21(27)24(19)26(31)18-8-6-7-17(13-18)25-16(2)15-29-30(25)23-9-4-5-12-32-23/h3,6-8,10-11,13-15,23,28H,1,4-5,9,12H2,2H3
InChIKeyUHBKECRFLRUQCU-UHFFFAOYSA-N
XLogP6.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.50
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone?
The IUPAC name of (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone (CID 171077566) is (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone.
What is the SMILES notation for (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone?
The canonical SMILES for (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone is C=Cc1c(C(=O)c2cccc(-c3c(C)cnn3C3CCCCO3)c2)c(F)cc2[nH]ccc12.
What is the InChIKey of (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone?
The InChIKey is UHBKECRFLRUQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O2/c1-3-19-20-10-11-28-22(20)14-21(27)24(19)26(31)18-8-6-7-17(13-18)25-16(2)15-29-30(25)23-9-4-5-12-32-23/h3,6-8,10-11,13-15,23,28H,1,4-5,9,12H2,2H3.
What are the key properties of (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone?
(4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone has a molecular weight of 429.50 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-6-fluoro-1H-indol-5-yl)-[3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]phenyl]methanone is sourced from PubChem (CID 171077566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).