tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate

C34H42F3N3O5 — CID 166115189

IUPACtert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3=CCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C34H42F3N3O5/c1-21(43-8)29-25(10-9-14-38-29)30-27(17-33(6,7)20-44-22(2)41)26-16-23(11-12-28(26)40(30)19-34(35,36)37)24-13-15-39(18-24)31(42)45-32(3,4)5/h9-14,16,21H,15,17-20H2,1-8H3/t21-/m0/s1
InChIKeyDUIPHFQXKPZUOD-NRFANRHFSA-N
MW629.72 g/mol
LogP7.74
Rot. Bonds9

About tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 166115189) has the molecular formula C34H42F3N3O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID166115189
Molecular FormulaC34H42F3N3O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Nametert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3=CCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C34H42F3N3O5/c1-21(43-8)29-25(10-9-14-38-29)30-27(17-33(6,7)20-44-22(2)41)26-16-23(11-12-28(26)40(30)19-34(35,36)37)24-13-15-39(18-24)31(42)45-32(3,4)5/h9-14,16,21H,15,17-20H2,1-8H3/t21-/m0/s1
InChIKeyDUIPHFQXKPZUOD-NRFANRHFSA-N
XLogP7.74
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate (CID 166115189) is tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)COC(C)=O)c2cc(C3=CCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F.
What is the InChIKey of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is DUIPHFQXKPZUOD-NRFANRHFSA-N. The full InChI is InChI=1S/C34H42F3N3O5/c1-21(43-8)29-25(10-9-14-38-29)30-27(17-33(6,7)20-44-22(2)41)26-16-23(11-12-28(26)40(30)19-34(35,36)37)24-13-15-39(18-24)31(42)45-32(3,4)5/h9-14,16,21H,15,17-20H2,1-8H3/t21-/m0/s1.
What are the key properties of tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 629.72 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 166115189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).