1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole

C30H20F3N5 — CID 155772221

IUPAC1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole
SMILESFC(F)(F)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccc(-n4nnc5ccccc54)cc23)cc1
InChIInChI=1S/C30H20F3N5/c31-30(32,33)19-11-9-18(10-12-19)29(23-16-34-25-6-2-1-5-21(23)25)24-17-35-26-14-13-20(15-22(24)26)38-28-8-4-3-7-27(28)36-37-38/h1-17,29,34-35H
InChIKeyNGTIXPCROXZWOF-UHFFFAOYSA-N
MW507.52 g/mol
LogP7.58
Rot. Bonds4

About 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole

1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole (PubChem CID 155772221) has the molecular formula C30H20F3N5 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole.

Molecular Properties

Compound Name1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole
PubChem CID155772221
Molecular FormulaC30H20F3N5
Molecular Weight507.52 g/mol
Exact Mass507.17
IUPAC Name1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole
SMILESFC(F)(F)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccc(-n4nnc5ccccc54)cc23)cc1
InChIInChI=1S/C30H20F3N5/c31-30(32,33)19-11-9-18(10-12-19)29(23-16-34-25-6-2-1-5-21(23)25)24-17-35-26-14-13-20(15-22(24)26)38-28-8-4-3-7-27(28)36-37-38/h1-17,29,34-35H
InChIKeyNGTIXPCROXZWOF-UHFFFAOYSA-N
XLogP7.58
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole?
The IUPAC name of 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole (CID 155772221) is 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole.
What is the SMILES notation for 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole?
The canonical SMILES for 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole is FC(F)(F)c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccc(-n4nnc5ccccc54)cc23)cc1.
What is the InChIKey of 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole?
The InChIKey is NGTIXPCROXZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5/c31-30(32,33)19-11-9-18(10-12-19)29(23-16-34-25-6-2-1-5-21(23)25)24-17-35-26-14-13-20(15-22(24)26)38-28-8-4-3-7-27(28)36-37-38/h1-17,29,34-35H.
What are the key properties of 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole?
1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole has a molecular weight of 507.52 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1H-indol-3-yl-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-5-yl]benzotriazole is sourced from PubChem (CID 155772221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).