(R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide

C26H27F2N5O4 — CID 59129228

About (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide

(R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide (PubChem CID 59129228) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide
• PubChem CID: 59129228
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.50 g/mol
• Exact Mass: 511.20
• IUPAC Name: N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
• SMILES: CC(C)(C)C1=CC2=C(N1C[C@H](CN=[N+]=[N-])O)C=CC(=C2)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F
• InChI: InChI=1S/C26H27F2N5O4/c1-24(2,3)22-11-15-10-17(5-6-19(15)33(22)14-18(34)13-30-32-29)31-23(35)25(8-9-25)16-4-7-20-21(12-16)37-26(27,28)36-20/h4-7,10-12,18,34H,8-9,13-14H2,1-3H3,(H,31,35)/t18-/m0/s1
• InChIKey: FXZZSOJRUUCALH-SFHVURJKSA-N
• XLogP: 5.60
• TPSA: 87.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: 919

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.50
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide?

The IUPAC name of (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide (CID 59129228) is N-[1-[(2R)-3-azido-2-hydroxypropyl]-2-tert-butylindol-5-yl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide?

The canonical SMILES for (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide is CC(C)(C)C1=CC2=C(N1C[C@H](CN=[N+]=[N-])O)C=CC(=C2)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F.

What is the InChIKey of (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide?

The InChIKey is FXZZSOJRUUCALH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-24(2,3)22-11-15-10-17(5-6-19(15)33(22)14-18(34)13-30-32-29)31-23(35)25(8-9-25)16-4-7-20-21(12-16)37-26(27,28)36-20/h4-7,10-12,18,34H,8-9,13-14H2,1-3H3,(H,31,35)/t18-/m0/s1.

What are the key properties of (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide?

(R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide has a molecular weight of 511.50 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-(1-(3-azido-2-hydroxypropyl)-2-tert-butyl-1H-indol-5-yl)-1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxamide is sourced from PubChem (CID 59129228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).