2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C29H29N5O2S — CID 2345569

IUPAC2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-36-23-16-14-22(15-17-23)34-28(25-18-30-26-13-9-8-12-24(25)26)31-32-29(34)37-19-27(35)33(20(2)3)21-10-6-5-7-11-21/h5-18,20,30H,4,19H2,1-3H3
InChIKeyGYBPUXHSGZVIRV-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.35
Rot. Bonds9

About 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 2345569) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID2345569
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-36-23-16-14-22(15-17-23)34-28(25-18-30-26-13-9-8-12-24(25)26)31-32-29(34)37-19-27(35)33(20(2)3)21-10-6-5-7-11-21/h5-18,20,30H,4,19H2,1-3H3
InChIKeyGYBPUXHSGZVIRV-UHFFFAOYSA-N
XLogP6.35
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide 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 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 2345569) is 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is CCOc1ccc(-n2c(SCC(=O)N(c3ccccc3)C(C)C)nnc2-c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is GYBPUXHSGZVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-4-36-23-16-14-22(15-17-23)34-28(25-18-30-26-13-9-8-12-24(25)26)31-32-29(34)37-19-27(35)33(20(2)3)21-10-6-5-7-11-21/h5-18,20,30H,4,19H2,1-3H3.
What are the key properties of 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 511.65 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethoxyphenyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 2345569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).