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

C23H17BrN6O — CID 67552441

IUPACN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3)c21
InChIInChI=1S/C23H17BrN6O/c1-30-20(12-15-8-5-9-17(21(15)30)14-6-3-2-4-7-14)23(31)25-19-11-10-16(24)13-18(19)22-26-28-29-27-22/h2-13H,1H3,(H,25,31)(H,26,27,28,29)
InChIKeySXUXGIOVKQTRLW-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.04
Rot. Bonds4

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

N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide (PubChem CID 67552441) has the molecular formula C23H17BrN6O and a molecular weight of 473.33 g/mol. Its IUPAC name is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide
PubChem CID67552441
Molecular FormulaC23H17BrN6O
Molecular Weight473.33 g/mol
Exact Mass472.06
IUPAC NameN-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3)c21
InChIInChI=1S/C23H17BrN6O/c1-30-20(12-15-8-5-9-17(21(15)30)14-6-3-2-4-7-14)23(31)25-19-11-10-16(24)13-18(19)22-26-28-29-27-22/h2-13H,1H3,(H,25,31)(H,26,27,28,29)
InChIKeySXUXGIOVKQTRLW-UHFFFAOYSA-N
XLogP5.04
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.04
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-phenylindole-2-carboxamide?
The IUPAC name of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide (CID 67552441) is N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide?
The canonical SMILES for N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide is Cn1c(C(=O)Nc2ccc(Br)cc2-c2nn[nH]n2)cc2cccc(-c3ccccc3)c21.
What is the InChIKey of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide?
The InChIKey is SXUXGIOVKQTRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN6O/c1-30-20(12-15-8-5-9-17(21(15)30)14-6-3-2-4-7-14)23(31)25-19-11-10-16(24)13-18(19)22-26-28-29-27-22/h2-13H,1H3,(H,25,31)(H,26,27,28,29).
What are the key properties of N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide?
N-[4-bromo-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-phenylindole-2-carboxamide has a molecular weight of 473.33 g/mol, XLogP of 5.04, 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-phenylindole-2-carboxamide is sourced from PubChem (CID 67552441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).