tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate

C27H32F3N3O4 — CID 132555772

IUPACtert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C27H32F3N3O4/c1-18(13-19-14-20-9-10-32-24(20)21(15-19)16-31)33(25(34)37-26(2,3)4)11-12-35-22-7-5-6-8-23(22)36-17-27(28,29)30/h5-8,14-15,18,32H,9-13,17H2,1-4H3/t18-/m1/s1
InChIKeyPAPCSABACYWNEU-GOSISDBHSA-N
MW519.56 g/mol
LogP5.71
Rot. Bonds9

About tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate

tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate (PubChem CID 132555772) has the molecular formula C27H32F3N3O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
PubChem CID132555772
Molecular FormulaC27H32F3N3O4
Molecular Weight519.56 g/mol
Exact Mass519.23
IUPAC Nametert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C27H32F3N3O4/c1-18(13-19-14-20-9-10-32-24(20)21(15-19)16-31)33(25(34)37-26(2,3)4)11-12-35-22-7-5-6-8-23(22)36-17-27(28,29)30/h5-8,14-15,18,32H,9-13,17H2,1-4H3/t18-/m1/s1
InChIKeyPAPCSABACYWNEU-GOSISDBHSA-N
XLogP5.71
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate (CID 132555772) is tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate is C[C@H](Cc1cc(C#N)c2c(c1)CCN2)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
The InChIKey is PAPCSABACYWNEU-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32F3N3O4/c1-18(13-19-14-20-9-10-32-24(20)21(15-19)16-31)33(25(34)37-26(2,3)4)11-12-35-22-7-5-6-8-23(22)36-17-27(28,29)30/h5-8,14-15,18,32H,9-13,17H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate has a molecular weight of 519.56 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(7-cyano-2,3-dihydro-1H-indol-5-yl)propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 132555772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).