(3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C23H29N5O2S — CID 16585819

About (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 16585819) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

• Compound Name: (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• PubChem CID: 16585819
• Molecular Formula: C23H29N5O2S
• Molecular Weight: 439.59 g/mol
• Exact Mass: 439.20
• IUPAC Name: (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
• SMILES: CN1/C(=C/C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C23H29N5O2S/c1-23(2)18-6-4-5-7-19(18)26(3)20(23)14-17(29)15-31-22-25-24-21(28(22)16-8-9-16)27-10-12-30-13-11-27/h4-7,14,16H,8-13,15H2,1-3H3/b20-14+
• InChIKey: QLJJPMIUBJZMLX-XSFVSMFZSA-N
• XLogP: 3.42
• TPSA: 63.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.59
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The IUPAC name of (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 16585819) is (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

What is the SMILES notation for (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The canonical SMILES for (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)CSc2nnc(N3CCOCC3)n2C2CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

The InChIKey is QLJJPMIUBJZMLX-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-23(2)18-6-4-5-7-19(18)26(3)20(23)14-17(29)15-31-22-25-24-21(28(22)16-8-9-16)27-10-12-30-13-11-27/h4-7,14,16H,8-13,15H2,1-3H3/b20-14+.

What are the key properties of (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?

(3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 439.59 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-1-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 16585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).