N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C32H39FN2O4 — CID 91168974

About N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 91168974) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 91168974
• Molecular Formula: C32H39FN2O4
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.29
• IUPAC Name: N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CCC1(F)Oc2ccc(C3(C(=O)Nc4ccc5c(c4)cc(C(C)(C)C)n5CC4COC(C)(C)C4)CC3)cc2O1
• InChI: InChI=1S/C32H39FN2O4/c1-7-32(33)38-25-11-8-22(16-26(25)39-32)31(12-13-31)28(36)34-23-9-10-24-21(14-23)15-27(29(2,3)4)35(24)18-20-17-30(5,6)37-19-20/h8-11,14-16,20H,7,12-13,17-19H2,1-6H3,(H,34,36)
• InChIKey: GRBXIDWVSYXJMD-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 91168974) is N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is CCC1(F)Oc2ccc(C3(C(=O)Nc4ccc5c(c4)cc(C(C)(C)C)n5CC4COC(C)(C)C4)CC3)cc2O1.

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

The InChIKey is GRBXIDWVSYXJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-7-32(33)38-25-11-8-22(16-26(25)39-32)31(12-13-31)28(36)34-23-9-10-24-21(14-23)15-27(29(2,3)4)35(24)18-20-17-30(5,6)37-19-20/h8-11,14-16,20H,7,12-13,17-19H2,1-6H3,(H,34,36).

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

N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 534.67 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-[(5,5-dimethyloxolan-3-yl)methyl]indol-5-yl]-1-(2-ethyl-2-fluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 91168974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).