prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate

C29H30F3N3O5 — CID 89040351

About prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate

prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate (PubChem CID 89040351) has the molecular formula C29H30F3N3O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
• PubChem CID: 89040351
• Molecular Formula: C29H30F3N3O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.21
• IUPAC Name: prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
• SMILES: C=C(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
• InChI: InChI=1S/C29H30F3N3O5/c1-16(2)38-26(37)33-10-11-35-21-15-19(30)20(12-17(21)13-24(35)27(3,4)5)34-25(36)28(8-9-28)18-6-7-22-23(14-18)40-29(31,32)39-22/h6-7,12-15H,1,8-11H2,2-5H3,(H,33,37)(H,34,36)
• InChIKey: KEYHJHQWCYJSKA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?

The IUPAC name of prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate (CID 89040351) is prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate.

What is the SMILES notation for prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?

The canonical SMILES for prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate is C=C(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.

What is the InChIKey of prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?

The InChIKey is KEYHJHQWCYJSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O5/c1-16(2)38-26(37)33-10-11-35-21-15-19(30)20(12-17(21)13-24(35)27(3,4)5)34-25(36)28(8-9-28)18-6-7-22-23(14-18)40-29(31,32)39-22/h6-7,12-15H,1,8-11H2,2-5H3,(H,33,37)(H,34,36).

What are the key properties of prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?

prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate has a molecular weight of 557.57 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate is sourced from PubChem (CID 89040351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).