1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone

C24H19N5OS — CID 15945263

IUPAC1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
SMILESCc1ccc(-n2nnnc2SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-16-11-13-18(14-12-16)29-24(26-27-28-29)31-23(17-7-3-2-4-8-17)22(30)20-15-25-21-10-6-5-9-19(20)21/h2-15,23,25H,1H3
InChIKeyPWJWHVAZLXMVNG-UHFFFAOYSA-N
MW425.52 g/mol
LogP5.17
Rot. Bonds6

About 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone

1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone (PubChem CID 15945263) has the molecular formula C24H19N5OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
PubChem CID15945263
Molecular FormulaC24H19N5OS
Molecular Weight425.52 g/mol
Exact Mass425.13
IUPAC Name1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone
SMILESCc1ccc(-n2nnnc2SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C24H19N5OS/c1-16-11-13-18(14-12-16)29-24(26-27-28-29)31-23(17-7-3-2-4-8-17)22(30)20-15-25-21-10-6-5-9-19(20)21/h2-15,23,25H,1H3
InChIKeyPWJWHVAZLXMVNG-UHFFFAOYSA-N
XLogP5.17
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone (CID 15945263) is 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone is Cc1ccc(-n2nnnc2SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc1.
What is the InChIKey of 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone?
The InChIKey is PWJWHVAZLXMVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5OS/c1-16-11-13-18(14-12-16)29-24(26-27-28-29)31-23(17-7-3-2-4-8-17)22(30)20-15-25-21-10-6-5-9-19(20)21/h2-15,23,25H,1H3.
What are the key properties of 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone?
1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone has a molecular weight of 425.52 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylethanone is sourced from PubChem (CID 15945263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).