1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole

C25H17F6N5O — CID 22988227

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole
SMILESFC(F)(F)c1ccc(Cn2c(-c3nn[nH]n3)cc3cc(OCc4ccccc4)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N5O/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-36-21-9-8-19(37-14-15-4-2-1-3-5-15)10-17(21)11-22(36)23-32-34-35-33-23/h1-12H,13-14H2,(H,32,33,34,35)
InChIKeyNXQBXGJLAJYZED-UHFFFAOYSA-N
MW517.43 g/mol
LogP6.49
Rot. Bonds6

About 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole

1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole (PubChem CID 22988227) has the molecular formula C25H17F6N5O and a molecular weight of 517.43 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole
PubChem CID22988227
Molecular FormulaC25H17F6N5O
Molecular Weight517.43 g/mol
Exact Mass517.13
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole
SMILESFC(F)(F)c1ccc(Cn2c(-c3nn[nH]n3)cc3cc(OCc4ccccc4)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H17F6N5O/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-36-21-9-8-19(37-14-15-4-2-1-3-5-15)10-17(21)11-22(36)23-32-34-35-33-23/h1-12H,13-14H2,(H,32,33,34,35)
InChIKeyNXQBXGJLAJYZED-UHFFFAOYSA-N
XLogP6.49
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.43
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole (CID 22988227) is 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole is FC(F)(F)c1ccc(Cn2c(-c3nn[nH]n3)cc3cc(OCc4ccccc4)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole?
The InChIKey is NXQBXGJLAJYZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6N5O/c26-24(27,28)18-7-6-16(20(12-18)25(29,30)31)13-36-21-9-8-19(37-14-15-4-2-1-3-5-15)10-17(21)11-22(36)23-32-34-35-33-23/h1-12H,13-14H2,(H,32,33,34,35).
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole?
1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole has a molecular weight of 517.43 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-phenylmethoxy-2-(2H-tetrazol-5-yl)indole is sourced from PubChem (CID 22988227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).