2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

C24H25N5OS — CID 135558675

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (PubChem CID 135558675) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
• PubChem CID: 135558675
• Molecular Formula: C24H25N5OS
• Molecular Weight: 431.57 g/mol
• Exact Mass: 431.18
• IUPAC Name: 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
• SMILES: C=CCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C
• InChI: InChI=1S/C24H25N5OS/c1-4-11-28-15(2)12-19(16(28)3)22(30)14-31-24-27-26-23(29(24)17-9-10-17)20-13-25-21-8-6-5-7-18(20)21/h4-8,12-13,17,25H,1,9-11,14H2,2-3H3
• InChIKey: AMZSAFUXTCPTFQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?

The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone (CID 135558675) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone.

What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?

The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is C=CCn1c(C)cc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c1C.

What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?

The InChIKey is AMZSAFUXTCPTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-4-11-28-15(2)12-19(16(28)3)22(30)14-31-24-27-26-23(29(24)17-9-10-17)20-13-25-21-8-6-5-7-18(20)21/h4-8,12-13,17,25H,1,9-11,14H2,2-3H3.

What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone?

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone has a molecular weight of 431.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone is sourced from PubChem (CID 135558675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).