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

C31H35F2N5O5S — CID 130410990

About N-[2-tert-butyl-1-[3-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 130410990) has the molecular formula C31H35F2N5O5S and a molecular weight of 627.71 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[3-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 130410990
• Molecular Formula: C31H35F2N5O5S
• Molecular Weight: 627.71 g/mol
• Exact Mass: 627.23
• IUPAC Name: N-[2-tert-butyl-1-[3-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: Cc1nc(S(=O)(=O)NCCCn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C
• InChI: InChI=1S/C31H35F2N5O5S/c1-19-35-27(18-37(19)5)44(40,41)34-13-6-14-38-23-9-8-22(15-20(23)16-26(38)29(2,3)4)36-28(39)30(11-12-30)21-7-10-24-25(17-21)43-31(32,33)42-24/h7-10,15-18,34H,6,11-14H2,1-5H3,(H,36,39)
• InChIKey: KYXWQNIWKIDHPT-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.71
LogP ≤ 5	5.34
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-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 130410990) is N-[2-tert-butyl-1-[3-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1nc(S(=O)(=O)NCCCn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)cn1C.

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

The InChIKey is KYXWQNIWKIDHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N5O5S/c1-19-35-27(18-37(19)5)44(40,41)34-13-6-14-38-23-9-8-22(15-20(23)16-26(38)29(2,3)4)36-28(39)30(11-12-30)21-7-10-24-25(17-21)43-31(32,33)42-24/h7-10,15-18,34H,6,11-14H2,1-5H3,(H,36,39).

What are the key properties of N-[2-tert-butyl-1-[3-[(1,2-dimethylimidazol-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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 627.71 g/mol, XLogP of 5.34, 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-[(1,2-dimethylimidazol-4-yl)sulfonylamino]propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 130410990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).