2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole

C20H14ClF4N3O — CID 58200579

IUPAC2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
SMILESCOc1cc(F)c(-c2cc3cc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(Cl)c1
InChIInChI=1S/C20H14ClF4N3O/c1-28-17(9-18(27-28)20(23,24)25)10-3-4-15-11(5-10)6-16(26-15)19-13(21)7-12(29-2)8-14(19)22/h3-9,26H,1-2H3
InChIKeySQPXAVFRSFCJNM-UHFFFAOYSA-N
MW423.80 g/mol
LogP6.06
Rot. Bonds3

About 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole

2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole (PubChem CID 58200579) has the molecular formula C20H14ClF4N3O and a molecular weight of 423.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole.

Molecular Properties

Compound Name2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
PubChem CID58200579
Molecular FormulaC20H14ClF4N3O
Molecular Weight423.80 g/mol
Exact Mass423.08
IUPAC Name2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole
SMILESCOc1cc(F)c(-c2cc3cc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(Cl)c1
InChIInChI=1S/C20H14ClF4N3O/c1-28-17(9-18(27-28)20(23,24)25)10-3-4-15-11(5-10)6-16(26-15)19-13(21)7-12(29-2)8-14(19)22/h3-9,26H,1-2H3
InChIKeySQPXAVFRSFCJNM-UHFFFAOYSA-N
XLogP6.06
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.80
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The IUPAC name of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole (CID 58200579) is 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole.
What is the SMILES notation for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The canonical SMILES for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole is COc1cc(F)c(-c2cc3cc(-c4cc(C(F)(F)F)nn4C)ccc3[nH]2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
The InChIKey is SQPXAVFRSFCJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O/c1-28-17(9-18(27-28)20(23,24)25)10-3-4-15-11(5-10)6-16(26-15)19-13(21)7-12(29-2)8-14(19)22/h3-9,26H,1-2H3.
What are the key properties of 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole?
2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole has a molecular weight of 423.80 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoro-4-methoxyphenyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indole is sourced from PubChem (CID 58200579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).