N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C27H27F2N3O5 — CID 59129466

About N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59129466) has the molecular formula C27H27F2N3O5 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• PubChem CID: 59129466
• Molecular Formula: C27H27F2N3O5
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]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)cc(C#N)c2n1C[C@@H](O)CO
• InChI: InChI=1S/C27H27F2N3O5/c1-25(2,3)22-10-15-8-18(9-16(12-30)23(15)32(22)13-19(34)14-33)31-24(35)26(6-7-26)17-4-5-20-21(11-17)37-27(28,29)36-20/h4-5,8-11,19,33-34H,6-7,13-14H2,1-3H3,(H,31,35)/t19-/m1/s1
• InChIKey: DBIVMOPJZILOOS-LJQANCHMSA-N
• XLogP: 4.16
• TPSA: 116.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The IUPAC name of N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59129466) is N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]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-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]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)cc(C#N)c2n1C[C@@H](O)CO.

What is the InChIKey of N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

The InChIKey is DBIVMOPJZILOOS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H27F2N3O5/c1-25(2,3)22-10-15-8-18(9-16(12-30)23(15)32(22)13-19(34)14-33)31-24(35)26(6-7-26)17-4-5-20-21(11-17)37-27(28,29)36-20/h4-5,8-11,19,33-34H,6-7,13-14H2,1-3H3,(H,31,35)/t19-/m1/s1.

What are the key properties of N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?

N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 511.53 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-tert-butyl-7-cyano-1-[(2R)-2,3-dihydroxypropyl]indol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59129466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).