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

C28H29F2N5O4 — CID 58183202

About N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 58183202) has the molecular formula C28H29F2N5O4 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)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-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 58183202
• Molecular Formula: C28H29F2N5O4
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC1=NCN=N1
• InChI: InChI=1S/C28H29F2N5O4/c1-26(2,3)23-11-16-10-18(5-6-20(16)35(23)14-19(36)13-24-31-15-32-34-24)33-25(37)27(8-9-27)17-4-7-21-22(12-17)39-28(29,30)38-21/h4-7,10-12,19,36H,8-9,13-15H2,1-3H3,(H,33,37)
• InChIKey: LPLXUSCIVVGJPQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)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-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 58183202) is N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)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-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)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-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC(C)(C)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2n1CC(O)CC1=NCN=N1.

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

The InChIKey is LPLXUSCIVVGJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O4/c1-26(2,3)23-11-16-10-18(5-6-20(16)35(23)14-19(36)13-24-31-15-32-34-24)33-25(37)27(8-9-27)17-4-7-21-22(12-17)39-28(29,30)38-21/h4-7,10-12,19,36H,8-9,13-15H2,1-3H3,(H,33,37).

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

N-[2-tert-butyl-1-[2-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 5.50, 7 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-hydroxy-3-(3H-1,2,4-triazol-5-yl)propyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 58183202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).