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

C37H44F3N3O5 — CID 71573481

IUPACtert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C37H44F3N3O5/c1-27(43(35(44)48-36(2,3)4)18-20-46-32-13-8-9-14-33(32)47-26-37(38,39)40)21-29-22-30-15-17-42(34(30)31(23-29)24-41)16-10-19-45-25-28-11-6-5-7-12-28/h5-9,11-14,22-23,27H,10,15-21,25-26H2,1-4H3/t27-/m1/s1
InChIKeyMUKYEKGNZYSTRC-HHHXNRCGSA-N
MW667.77 g/mol
LogP7.72
Rot. Bonds15

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

tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate (PubChem CID 71573481) has the molecular formula C37H44F3N3O5 and a molecular weight of 667.77 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-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-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
PubChem CID71573481
Molecular FormulaC37H44F3N3O5
Molecular Weight667.77 g/mol
Exact Mass667.32
IUPAC Nametert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate
SMILESC[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C37H44F3N3O5/c1-27(43(35(44)48-36(2,3)4)18-20-46-32-13-8-9-14-33(32)47-26-37(38,39)40)21-29-22-30-15-17-42(34(30)31(23-29)24-41)16-10-19-45-25-28-11-6-5-7-12-28/h5-9,11-14,22-23,27H,10,15-21,25-26H2,1-4H3/t27-/m1/s1
InChIKeyMUKYEKGNZYSTRC-HHHXNRCGSA-N
XLogP7.72
TPSA84.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-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-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate (CID 71573481) is tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-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-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-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-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate is C[C@H](Cc1cc(C#N)c2c(c1)CCN2CCCOCc1ccccc1)N(CCOc1ccccc1OCC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
The InChIKey is MUKYEKGNZYSTRC-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H44F3N3O5/c1-27(43(35(44)48-36(2,3)4)18-20-46-32-13-8-9-14-33(32)47-26-37(38,39)40)21-29-22-30-15-17-42(34(30)31(23-29)24-41)16-10-19-45-25-28-11-6-5-7-12-28/h5-9,11-14,22-23,27H,10,15-21,25-26H2,1-4H3/t27-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate?
tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate has a molecular weight of 667.77 g/mol, XLogP of 7.72, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[7-cyano-1-(3-phenylmethoxypropyl)-2,3-dihydroindol-5-yl]propan-2-yl]-N-[2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethyl]carbamate is sourced from PubChem (CID 71573481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).