N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

C30H20F6N4 — CID 87239291

IUPACN-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3cccc4[nH]ccc34)c2)c(F)c1
InChIInChI=1S/C30H20F6N4/c31-19-13-25(32)23(26(33)14-19)16-40-29(22-7-3-8-24(28(22)39-40)30(34,35)36)17-4-1-6-20(12-17)38-15-18-5-2-9-27-21(18)10-11-37-27/h1-14,37-38H,15-16H2
InChIKeyHKISGSGXTLANEN-UHFFFAOYSA-N
MW550.51 g/mol
LogP8.28
Rot. Bonds6

About N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline

N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (PubChem CID 87239291) has the molecular formula C30H20F6N4 and a molecular weight of 550.51 g/mol. Its IUPAC name is N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.

Molecular Properties

Compound NameN-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
PubChem CID87239291
Molecular FormulaC30H20F6N4
Molecular Weight550.51 g/mol
Exact Mass550.16
IUPAC NameN-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
SMILESFc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3cccc4[nH]ccc34)c2)c(F)c1
InChIInChI=1S/C30H20F6N4/c31-19-13-25(32)23(26(33)14-19)16-40-29(22-7-3-8-24(28(22)39-40)30(34,35)36)17-4-1-6-20(12-17)38-15-18-5-2-9-27-21(18)10-11-37-27/h1-14,37-38H,15-16H2
InChIKeyHKISGSGXTLANEN-UHFFFAOYSA-N
XLogP8.28
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.51
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The IUPAC name of N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline (CID 87239291) is N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline.
What is the SMILES notation for N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The canonical SMILES for N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is Fc1cc(F)c(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(NCc3cccc4[nH]ccc34)c2)c(F)c1.
What is the InChIKey of N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
The InChIKey is HKISGSGXTLANEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N4/c31-19-13-25(32)23(26(33)14-19)16-40-29(22-7-3-8-24(28(22)39-40)30(34,35)36)17-4-1-6-20(12-17)38-15-18-5-2-9-27-21(18)10-11-37-27/h1-14,37-38H,15-16H2.
What are the key properties of N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline?
N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline has a molecular weight of 550.51 g/mol, XLogP of 8.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-4-ylmethyl)-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline is sourced from PubChem (CID 87239291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).