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

C30H17ClF7N3 — CID 87239104

IUPAC3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3c(F)cccc3Cl)c2)c(F)c1
InChIInChI=1S/C30H17ClF7N3/c31-23-5-2-6-24(33)20(23)14-40-10-9-16-11-17(7-8-27(16)40)29-19-3-1-4-22(30(36,37)38)28(19)39-41(29)15-21-25(34)12-18(32)13-26(21)35/h1-13H,14-15H2
InChIKeyKGLZEHWRUZJOIK-UHFFFAOYSA-N
MW587.93 g/mol
LogP8.98
Rot. Bonds5

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

3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 87239104) has the molecular formula C30H17ClF7N3 and a molecular weight of 587.93 g/mol. Its IUPAC name is 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID87239104
Molecular FormulaC30H17ClF7N3
Molecular Weight587.93 g/mol
Exact Mass587.10
IUPAC Name3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3c(F)cccc3Cl)c2)c(F)c1
InChIInChI=1S/C30H17ClF7N3/c31-23-5-2-6-24(33)20(23)14-40-10-9-16-11-17(7-8-27(16)40)29-19-3-1-4-22(30(36,37)38)28(19)39-41(29)15-21-25(34)12-18(32)13-26(21)35/h1-13H,14-15H2
InChIKeyKGLZEHWRUZJOIK-UHFFFAOYSA-N
XLogP8.98
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (CID 87239104) is 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3c(F)cccc3Cl)c2)c(F)c1.
What is the InChIKey of 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is KGLZEHWRUZJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17ClF7N3/c31-23-5-2-6-24(33)20(23)14-40-10-9-16-11-17(7-8-27(16)40)29-19-3-1-4-22(30(36,37)38)28(19)39-41(29)15-21-25(34)12-18(32)13-26(21)35/h1-13H,14-15H2.
What are the key properties of 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 587.93 g/mol, XLogP of 8.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 87239104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).