N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C26H26F2N6O3 — CID 24762568

About N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762568) has the molecular formula C26H26F2N6O3 and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]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-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24762568
• Molecular Formula: C26H26F2N6O3
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.20
• IUPAC Name: N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]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)ccc2n1CCc1nn[nH]n1
• InChI: InChI=1S/C26H26F2N6O3/c1-24(2,3)21-13-15-12-17(5-6-18(15)34(21)11-8-22-30-32-33-31-22)29-23(35)25(9-10-25)16-4-7-19-20(14-16)37-26(27,28)36-19/h4-7,12-14H,8-11H2,1-3H3,(H,29,35)(H,30,31,32,33)
• InChIKey: OTGSXZLAHBJFTD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]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-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762568) is N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]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-(2H-tetrazol-5-yl)ethyl]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-(2H-tetrazol-5-yl)ethyl]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)ccc2n1CCc1nn[nH]n1.

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

The InChIKey is OTGSXZLAHBJFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O3/c1-24(2,3)21-13-15-12-17(5-6-18(15)34(21)11-8-22-30-32-33-31-22)29-23(35)25(9-10-25)16-4-7-19-20(14-16)37-26(27,28)36-19/h4-7,12-14H,8-11H2,1-3H3,(H,29,35)(H,30,31,32,33).

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

N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[2-(2H-tetrazol-5-yl)ethyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).