[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate

C29H31FN4O5S — CID 68850757

About [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate (PubChem CID 68850757) has the molecular formula C29H31FN4O5S and a molecular weight of 566.66 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate.

Molecular Properties

• Compound Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate
• PubChem CID: 68850757
• Molecular Formula: C29H31FN4O5S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.20
• IUPAC Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate
• SMILES: CC(=O)NCCNC(=O)Oc1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(F)c1
• InChI: InChI=1S/C29H31FN4O5S/c1-18(35)31-14-15-32-28(36)39-27-26(19-6-5-7-21(30)16-19)24-17-22(10-13-25(24)33-27)34-40(37,38)23-11-8-20(9-12-23)29(2,3)4/h5-13,16-17,33-34H,14-15H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: UNPKOSSLFDURQN-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 129.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate?

The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate (CID 68850757) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate.

What is the SMILES notation for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate?

The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate is CC(=O)NCCNC(=O)Oc1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(F)c1.

What is the InChIKey of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate?

The InChIKey is UNPKOSSLFDURQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S/c1-18(35)31-14-15-32-28(36)39-27-26(19-6-5-7-21(30)16-19)24-17-22(10-13-25(24)33-27)34-40(37,38)23-11-8-20(9-12-23)29(2,3)4/h5-13,16-17,33-34H,14-15H2,1-4H3,(H,31,35)(H,32,36).

What are the key properties of [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate?

[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate has a molecular weight of 566.66 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate is sourced from PubChem (CID 68850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).