N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C30H32F2N4O6S — CID 130410989

About N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 130410989) has the molecular formula C30H32F2N4O6S and a molecular weight of 614.67 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 130410989
• Molecular Formula: C30H32F2N4O6S
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: Cc1oncc1S(=O)(=O)NCCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C30H32F2N4O6S/c1-18-25(17-33-42-18)43(38,39)34-12-5-13-36-22-8-7-21(14-19(22)15-26(36)28(2,3)4)35-27(37)29(10-11-29)20-6-9-23-24(16-20)41-30(31,32)40-23/h6-9,14-17,34H,5,10-13H2,1-4H3,(H,35,37)
• InChIKey: YCFNWDZNVCCIOQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 124.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 130410989) is N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1oncc1S(=O)(=O)NCCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.

What is the InChIKey of N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is YCFNWDZNVCCIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O6S/c1-18-25(17-33-42-18)43(38,39)34-12-5-13-36-22-8-7-21(14-19(22)15-26(36)28(2,3)4)35-27(37)29(10-11-29)20-6-9-23-24(16-20)41-30(31,32)40-23/h6-9,14-17,34H,5,10-13H2,1-4H3,(H,35,37).

What are the key properties of N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 614.67 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[3-[(5-methyl-1,2-oxazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 130410989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).