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

C27H30F2N2O5 — CID 24762983

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

N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24762983) has the molecular formula C27H30F2N2O5 and a molecular weight of 500.54 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)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-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24762983
• Molecular Formula: C27H30F2N2O5
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.21
• IUPAC Name: N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: COCC(O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21
• InChI: InChI=1S/C27H30F2N2O5/c1-25(2,3)23-12-16-11-18(6-7-20(16)31(23)14-19(32)15-34-4)30-24(33)26(9-10-26)17-5-8-21-22(13-17)36-27(28,29)35-21/h5-8,11-13,19,32H,9-10,14-15H2,1-4H3,(H,30,33)
• InChIKey: KFNQITLWLSVNOR-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 81.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)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-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24762983) is N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)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-methoxypropyl)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-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is COCC(O)Cn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc21.

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

The InChIKey is KFNQITLWLSVNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O5/c1-25(2,3)23-12-16-11-18(6-7-20(16)31(23)14-19(32)15-34-4)30-24(33)26(9-10-26)17-5-8-21-22(13-17)36-27(28,29)35-21/h5-8,11-13,19,32H,9-10,14-15H2,1-4H3,(H,30,33).

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

N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 500.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-1-(2-hydroxy-3-methoxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24762983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).