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

C30H34F3N3O5 — CID 59129470

IUPACtert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C30H34F3N3O5/c1-27(2,3)24-14-17-13-20(19(31)16-21(17)36(24)12-11-34-26(38)41-28(4,5)6)35-25(37)29(9-10-29)18-7-8-22-23(15-18)40-30(32,33)39-22/h7-8,13-16H,9-12H2,1-6H3,(H,34,38)(H,35,37)
InChIKeyQLGZLFQWONZGSS-UHFFFAOYSA-N
MW573.61 g/mol
LogP6.59
Rot. Bonds6

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

tert-butyl 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 59129470) has the molecular formula C30H34F3N3O5 and a molecular weight of 573.61 g/mol. Its IUPAC name is tert-butyl 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 Nametert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
PubChem CID59129470
Molecular FormulaC30H34F3N3O5
Molecular Weight573.61 g/mol
Exact Mass573.25
IUPAC Nametert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCn1c(C(C)(C)C)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C30H34F3N3O5/c1-27(2,3)24-14-17-13-20(19(31)16-21(17)36(24)12-11-34-26(38)41-28(4,5)6)35-25(37)29(9-10-29)18-7-8-22-23(15-18)40-30(32,33)39-22/h7-8,13-16H,9-12H2,1-6H3,(H,34,38)(H,35,37)
InChIKeyQLGZLFQWONZGSS-UHFFFAOYSA-N
XLogP6.59
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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 tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate (CID 59129470) is tert-butyl 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 tert-butyl 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 tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate is CC(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 tert-butyl 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 QLGZLFQWONZGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O5/c1-27(2,3)24-14-17-13-20(19(31)16-21(17)36(24)12-11-34-26(38)41-28(4,5)6)35-25(37)29(9-10-29)18-7-8-22-23(15-18)40-30(32,33)39-22/h7-8,13-16H,9-12H2,1-6H3,(H,34,38)(H,35,37).
What are the key properties of tert-butyl N-[2-[2-tert-butyl-5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoroindol-1-yl]ethyl]carbamate?
tert-butyl 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 573.61 g/mol, XLogP of 6.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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 59129470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).