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

C33H34N4O4S — CID 68848710

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

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate (PubChem CID 68848710) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate.

Molecular Properties

• Compound Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate
• PubChem CID: 68848710
• Molecular Formula: C33H34N4O4S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.23
• IUPAC Name: [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate
• SMILES: CN(C)c1ccc(NC(=O)Oc2[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2-c2ccccc2)cc1
• InChI: InChI=1S/C33H34N4O4S/c1-33(2,3)23-11-18-27(19-12-23)42(39,40)36-25-15-20-29-28(21-25)30(22-9-7-6-8-10-22)31(35-29)41-32(38)34-24-13-16-26(17-14-24)37(4)5/h6-21,35-36H,1-5H3,(H,34,38)
• InChIKey: YRCLEFKNERRYCL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate (CID 68848710) is [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate.

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

The canonical SMILES for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate is CN(C)c1ccc(NC(=O)Oc2[nH]c3ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)cc3c2-c2ccccc2)cc1.

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

The InChIKey is YRCLEFKNERRYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-33(2,3)23-11-18-27(19-12-23)42(39,40)36-25-15-20-29-28(21-25)30(22-9-7-6-8-10-22)31(35-29)41-32(38)34-24-13-16-26(17-14-24)37(4)5/h6-21,35-36H,1-5H3,(H,34,38).

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

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate has a molecular weight of 582.73 g/mol, XLogP of 7.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-[4-(dimethylamino)phenyl]carbamate is sourced from PubChem (CID 68848710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).