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

C27H27F2N3O4 — CID 24763633

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

N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 24763633) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 24763633
• Molecular Formula: C27H27F2N3O4
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)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)CC#N
• InChI: InChI=1S/C27H27F2N3O4/c1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21/h4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34)
• InChIKey: MUPMOWXAZPEHQO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 96.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 24763633) is N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)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-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)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)CC#N.

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

The InChIKey is MUPMOWXAZPEHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-25(2,3)23-13-16-12-18(5-6-20(16)32(23)15-19(33)8-11-30)31-24(34)26(9-10-26)17-4-7-21-22(14-17)36-27(28,29)35-21/h4-7,12-14,19,33H,8-10,15H2,1-3H3,(H,31,34).

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

N-[2-tert-butyl-1-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 5.21, 6 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-(3-cyano-2-hydroxypropyl)indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 24763633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).