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

C25H19N7O3S — CID 67552612

IUPACN-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(C#N)cc2-c2nn[nH]n2)cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c21
InChIInChI=1S/C25H19N7O3S/c1-32-22(25(33)27-21-11-6-15(14-26)12-20(21)24-28-30-31-29-24)13-17-4-3-5-19(23(17)32)16-7-9-18(10-8-16)36(2,34)35/h3-13H,1-2H3,(H,27,33)(H,28,29,30,31)
InChIKeySNOXSGWEEYJXRV-UHFFFAOYSA-N
MW497.54 g/mol
LogP3.55
Rot. Bonds5

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

N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide (PubChem CID 67552612) has the molecular formula C25H19N7O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide
PubChem CID67552612
Molecular FormulaC25H19N7O3S
Molecular Weight497.54 g/mol
Exact Mass497.13
IUPAC NameN-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide
SMILESCn1c(C(=O)Nc2ccc(C#N)cc2-c2nn[nH]n2)cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c21
InChIInChI=1S/C25H19N7O3S/c1-32-22(25(33)27-21-11-6-15(14-26)12-20(21)24-28-30-31-29-24)13-17-4-3-5-19(23(17)32)16-7-9-18(10-8-16)36(2,34)35/h3-13H,1-2H3,(H,27,33)(H,28,29,30,31)
InChIKeySNOXSGWEEYJXRV-UHFFFAOYSA-N
XLogP3.55
TPSA146.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide?
The IUPAC name of N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide (CID 67552612) is N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide.
What is the SMILES notation for N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide?
The canonical SMILES for N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide is Cn1c(C(=O)Nc2ccc(C#N)cc2-c2nn[nH]n2)cc2cccc(-c3ccc(S(C)(=O)=O)cc3)c21.
What is the InChIKey of N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide?
The InChIKey is SNOXSGWEEYJXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O3S/c1-32-22(25(33)27-21-11-6-15(14-26)12-20(21)24-28-30-31-29-24)13-17-4-3-5-19(23(17)32)16-7-9-18(10-8-16)36(2,34)35/h3-13H,1-2H3,(H,27,33)(H,28,29,30,31).
What are the key properties of N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide?
N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-(2H-tetrazol-5-yl)phenyl]-1-methyl-7-(4-methylsulfonylphenyl)indole-2-carboxamide is sourced from PubChem (CID 67552612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).