N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide

C24H16BrF3N6O — CID 67552224

IUPACN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C24H16BrF3N6O/c1-34-20(23(35)29-19-10-9-14(25)12-17(19)22-30-32-33-31-22)11-13-5-4-7-16(21(13)34)15-6-2-3-8-18(15)24(26,27)28/h2-12H,1H3,(H,29,35)(H,30,31,32,33)
InChIKeyXBKIACCRJOKNGU-UHFFFAOYSA-N
MW541.33 g/mol
LogP6.06
Rot. Bonds4

About N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide

N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide (PubChem CID 67552224) has the molecular formula C24H16BrF3N6O and a molecular weight of 541.33 g/mol. Its IUPAC name is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
PubChem CID67552224
Molecular FormulaC24H16BrF3N6O
Molecular Weight541.33 g/mol
Exact Mass540.05
IUPAC NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3C(F)(F)F)c21
InChIInChI=1S/C24H16BrF3N6O/c1-34-20(23(35)29-19-10-9-14(25)12-17(19)22-30-32-33-31-22)11-13-5-4-7-16(21(13)34)15-6-2-3-8-18(15)24(26,27)28/h2-12H,1H3,(H,29,35)(H,30,31,32,33)
InChIKeyXBKIACCRJOKNGU-UHFFFAOYSA-N
XLogP6.06
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.33
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide (CID 67552224) is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide is Cn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3C(F)(F)F)c21.
What is the InChIKey of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide?
The InChIKey is XBKIACCRJOKNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF3N6O/c1-34-20(23(35)29-19-10-9-14(25)12-17(19)22-30-32-33-31-22)11-13-5-4-7-16(21(13)34)15-6-2-3-8-18(15)24(26,27)28/h2-12H,1H3,(H,29,35)(H,30,31,32,33).
What are the key properties of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide?
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide has a molecular weight of 541.33 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-[2-(trifluoromethyl)phenyl]indole-2-carboxamide is sourced from PubChem (CID 67552224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).