(E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

C25H25BrN4O2S — CID 124540588

About (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 124540588) has the molecular formula C25H25BrN4O2S and a molecular weight of 525.47 g/mol. Its IUPAC name is (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
• PubChem CID: 124540588
• Molecular Formula: C25H25BrN4O2S
• Molecular Weight: 525.47 g/mol
• Exact Mass: 524.09
• IUPAC Name: (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
• SMILES: C[C@H]1CCCCN1C(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2cccs2)c2cc(Br)ccc21
• InChI: InChI=1S/C25H25BrN4O2S/c1-17-5-2-3-9-30(17)24(31)16-29-15-19(22-12-20(26)7-8-23(22)29)11-18(13-27)25(32)28-14-21-6-4-10-33-21/h4,6-8,10-12,15,17H,2-3,5,9,14,16H2,1H3,(H,28,32)/b18-11+/t17-/m0/s1
• InChIKey: SUSSYYIKALTCMY-SZLZGVTBSA-N
• XLogP: 5.09
• TPSA: 78.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 124540588) is (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is C[C@H]1CCCCN1C(=O)Cn1cc(/C=C(\C#N)C(=O)NCc2cccs2)c2cc(Br)ccc21.

What is the InChIKey of (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?

The InChIKey is SUSSYYIKALTCMY-SZLZGVTBSA-N. The full InChI is InChI=1S/C25H25BrN4O2S/c1-17-5-2-3-9-30(17)24(31)16-29-15-19(22-12-20(26)7-8-23(22)29)11-18(13-27)25(32)28-14-21-6-4-10-33-21/h4,6-8,10-12,15,17H,2-3,5,9,14,16H2,1H3,(H,28,32)/b18-11+/t17-/m0/s1.

What are the key properties of (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide?

(E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 525.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 124540588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).