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

C30H18ClF6N3 — CID 87239243

IUPAC3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3ccccc3Cl)c2)c(F)c1
InChIInChI=1S/C30H18ClF6N3/c31-24-7-2-1-4-19(24)15-39-11-10-17-12-18(8-9-27(17)39)29-21-5-3-6-23(30(35,36)37)28(21)38-40(29)16-22-25(33)13-20(32)14-26(22)34/h1-14H,15-16H2
InChIKeyCEWCWNXZQWPCTR-UHFFFAOYSA-N
MW569.94 g/mol
LogP8.84
Rot. Bonds5

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

3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (PubChem CID 87239243) has the molecular formula C30H18ClF6N3 and a molecular weight of 569.94 g/mol. Its IUPAC name is 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.

Molecular Properties

Compound Name3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
PubChem CID87239243
Molecular FormulaC30H18ClF6N3
Molecular Weight569.94 g/mol
Exact Mass569.11
IUPAC Name3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3ccccc3Cl)c2)c(F)c1
InChIInChI=1S/C30H18ClF6N3/c31-24-7-2-1-4-19(24)15-39-11-10-17-12-18(8-9-27(17)39)29-21-5-3-6-23(30(35,36)37)28(21)38-40(29)16-22-25(33)13-20(32)14-26(22)34/h1-14H,15-16H2
InChIKeyCEWCWNXZQWPCTR-UHFFFAOYSA-N
XLogP8.84
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.94
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The IUPAC name of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole (CID 87239243) is 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole.
What is the SMILES notation for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The canonical SMILES for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc3c(ccn3Cc3ccccc3Cl)c2)c(F)c1.
What is the InChIKey of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
The InChIKey is CEWCWNXZQWPCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18ClF6N3/c31-24-7-2-1-4-19(24)15-39-11-10-17-12-18(8-9-27(17)39)29-21-5-3-6-23(30(35,36)37)28(21)38-40(29)16-22-25(33)13-20(32)14-26(22)34/h1-14H,15-16H2.
What are the key properties of 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole?
3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole has a molecular weight of 569.94 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-chlorophenyl)methyl]indol-5-yl]-7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazole is sourced from PubChem (CID 87239243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).