3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole

C27H26F2N6 — CID 118064813

IUPAC3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole
SMILESCc1nn(C)c(C)c1-c1c[nH]c2cc(F)ccc12.Cc1nn(C)cc1-c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C14H14FN3.C13H12FN3/c1-8-14(9(2)18(3)17-8)12-7-16-13-6-10(15)4-5-11(12)13;1-8-12(7-17(2)16-8)11-6-15-13-5-9(14)3-4-10(11)13/h4-7,16H,1-3H3;3-7,15H,1-2H3
InChIKeyMUEIZSJMQUPNKU-UHFFFAOYSA-N
MW472.54 g/mol
LogP6.34
Rot. Bonds2

About 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole

3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole (PubChem CID 118064813) has the molecular formula C27H26F2N6 and a molecular weight of 472.54 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole
PubChem CID118064813
Molecular FormulaC27H26F2N6
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole
SMILESCc1nn(C)c(C)c1-c1c[nH]c2cc(F)ccc12.Cc1nn(C)cc1-c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C14H14FN3.C13H12FN3/c1-8-14(9(2)18(3)17-8)12-7-16-13-6-10(15)4-5-11(12)13;1-8-12(7-17(2)16-8)11-6-15-13-5-9(14)3-4-10(11)13/h4-7,16H,1-3H3;3-7,15H,1-2H3
InChIKeyMUEIZSJMQUPNKU-UHFFFAOYSA-N
XLogP6.34
TPSA67.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole (CID 118064813) is 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole is Cc1nn(C)c(C)c1-c1c[nH]c2cc(F)ccc12.Cc1nn(C)cc1-c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole?
The InChIKey is MUEIZSJMQUPNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3.C13H12FN3/c1-8-14(9(2)18(3)17-8)12-7-16-13-6-10(15)4-5-11(12)13;1-8-12(7-17(2)16-8)11-6-15-13-5-9(14)3-4-10(11)13/h4-7,16H,1-3H3;3-7,15H,1-2H3.
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole?
3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole has a molecular weight of 472.54 g/mol, XLogP of 6.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-6-fluoro-1H-indole;6-fluoro-3-(1,3,5-trimethylpyrazol-4-yl)-1H-indole is sourced from PubChem (CID 118064813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).