3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

C31H17ClF9N3 — CID 87239088

IUPAC3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3cc(Cl)ccc3C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C31H17ClF9N3/c32-19-5-6-23(30(36,37)38)18(11-19)14-43-9-8-16-10-17(4-7-27(16)43)29-21-2-1-3-24(31(39,40)41)28(21)42-44(29)15-22-25(34)12-20(33)13-26(22)35/h1-13H,14-15H2
InChIKeyKAIJSAWGAKJAKT-UHFFFAOYSA-N
MW637.93 g/mol
LogP9.86
Rot. Bonds5

About 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole

3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 87239088) has the molecular formula C31H17ClF9N3 and a molecular weight of 637.93 g/mol. Its IUPAC name is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID87239088
Molecular FormulaC31H17ClF9N3
Molecular Weight637.93 g/mol
Exact Mass637.10
IUPAC Name3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3cc(Cl)ccc3C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C31H17ClF9N3/c32-19-5-6-23(30(36,37)38)18(11-19)14-43-9-8-16-10-17(4-7-27(16)43)29-21-2-1-3-24(31(39,40)41)28(21)42-44(29)15-22-25(34)12-20(33)13-26(22)35/h1-13H,14-15H2
InChIKeyKAIJSAWGAKJAKT-UHFFFAOYSA-N
XLogP9.86
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (CID 87239088) is 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3cc(Cl)ccc3C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is KAIJSAWGAKJAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17ClF9N3/c32-19-5-6-23(30(36,37)38)18(11-19)14-43-9-8-16-10-17(4-7-27(16)43)29-21-2-1-3-24(31(39,40)41)28(21)42-44(29)15-22-25(34)12-20(33)13-26(22)35/h1-13H,14-15H2.
What are the key properties of 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 637.93 g/mol, XLogP of 9.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 87239088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).