(E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide

C31H36N4O4S — CID 143542512

About (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide

(E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide (PubChem CID 143542512) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide
• PubChem CID: 143542512
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(/C=C/C(=O)NCCNCCO)c(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C31H36N4O4S/c1-31(2,3)23-9-12-25(13-10-23)40(38,39)35-24-11-14-27-26(21-24)30(22-7-5-4-6-8-22)28(34-27)15-16-29(37)33-18-17-32-19-20-36/h4-16,21,32,34-36H,17-20H2,1-3H3,(H,33,37)/b16-15+
• InChIKey: PROMDROBLAVICR-FOCLMDBBSA-N
• XLogP: 4.64
• TPSA: 123.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide (CID 143542512) is (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(/C=C/C(=O)NCCNCCO)c(-c4ccccc4)c3c2)cc1.

What is the InChIKey of (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide?

The InChIKey is PROMDROBLAVICR-FOCLMDBBSA-N. The full InChI is InChI=1S/C31H36N4O4S/c1-31(2,3)23-9-12-25(13-10-23)40(38,39)35-24-11-14-27-26(21-24)30(22-7-5-4-6-8-22)28(34-27)15-16-29(37)33-18-17-32-19-20-36/h4-16,21,32,34-36H,17-20H2,1-3H3,(H,33,37)/b16-15+.

What are the key properties of (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide?

(E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide has a molecular weight of 560.72 g/mol, XLogP of 4.64, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 143542512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).