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

C32H35F2N5O5S — CID 89329038

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

N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 89329038) has the molecular formula C32H35F2N5O5S and a molecular weight of 639.73 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 89329038
• Molecular Formula: C32H35F2N5O5S
• Molecular Weight: 639.73 g/mol
• Exact Mass: 639.23
• IUPAC Name: N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: C=C(CNS(=O)(=O)c1cn(C)c(C)n1)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C32H35F2N5O5S/c1-19(16-35-45(41,42)28-18-38(6)20(2)36-28)17-39-24-9-8-23(13-21(24)14-27(39)30(3,4)5)37-29(40)31(11-12-31)22-7-10-25-26(15-22)44-32(33,34)43-25/h7-10,13-15,18,35H,1,11-12,16-17H2,2-6H3,(H,37,40)
• InChIKey: UFGICLZOIWFEDF-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 89329038) is N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]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-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is C=C(CNS(=O)(=O)c1cn(C)c(C)n1)Cn1c(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-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is UFGICLZOIWFEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N5O5S/c1-19(16-35-45(41,42)28-18-38(6)20(2)36-28)17-39-24-9-8-23(13-21(24)14-27(39)30(3,4)5)37-29(40)31(11-12-31)22-7-10-25-26(15-22)44-32(33,34)43-25/h7-10,13-15,18,35H,1,11-12,16-17H2,2-6H3,(H,37,40).

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

N-[2-tert-butyl-1-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 639.73 g/mol, XLogP of 5.51, 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-[2-[[(1,2-dimethylimidazol-4-yl)sulfonylamino]methyl]prop-2-enyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 89329038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).