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

C29H32F2N2O5 — CID 24763548

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

N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24763548) has the molecular formula C29H32F2N2O5 and a molecular weight of 526.58 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24763548
• Molecular Formula: C29H32F2N2O5
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC1(C)OCC(Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)O1
• InChI: InChI=1S/C29H32F2N2O5/c1-26(2,3)24-13-17-12-19(7-8-21(17)33(24)15-20-16-35-27(4,5)36-20)32-25(34)28(10-11-28)18-6-9-22-23(14-18)38-29(30,31)37-22/h6-9,12-14,20H,10-11,15-16H2,1-5H3,(H,32,34)
• InChIKey: ROVSZHWNJVTWHP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24763548) is N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CC1(C)OCC(Cn2c(C(C)(C)C)cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)ccc32)O1.

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

The InChIKey is ROVSZHWNJVTWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O5/c1-26(2,3)24-13-17-12-19(7-8-21(17)33(24)15-20-16-35-27(4,5)36-20)32-25(34)28(10-11-28)18-6-9-22-23(14-18)38-29(30,31)37-22/h6-9,12-14,20H,10-11,15-16H2,1-5H3,(H,32,34).

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

N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 526.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24763548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).