tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C33H42F3N3O4 — CID 166115082

IUPACtert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C33H42F3N3O4/c1-21(42-7)28-24(11-8-14-37-28)29-26(17-32(5,6)20-40)25-16-22(12-13-27(25)39(29)19-33(34,35)36)23-10-9-15-38(18-23)30(41)43-31(2,3)4/h8,10-14,16,21,40H,9,15,17-20H2,1-7H3/t21-/m0/s1
InChIKeyWCRVZYURWKWGKV-NRFANRHFSA-N
MW601.71 g/mol
LogP7.56
Rot. Bonds8

About tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166115082) has the molecular formula C33H42F3N3O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166115082
Molecular FormulaC33H42F3N3O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Nametert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F
InChIInChI=1S/C33H42F3N3O4/c1-21(42-7)28-24(11-8-14-37-28)29-26(17-32(5,6)20-40)25-16-22(12-13-27(25)39(29)19-33(34,35)36)23-10-9-15-38(18-23)30(41)43-31(2,3)4/h8,10-14,16,21,40H,9,15,17-20H2,1-7H3/t21-/m0/s1
InChIKeyWCRVZYURWKWGKV-NRFANRHFSA-N
XLogP7.56
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate 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 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166115082) is tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO)c2cc(C3=CCCN(C(=O)OC(C)(C)C)C3)ccc2n1CC(F)(F)F.
What is the InChIKey of tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is WCRVZYURWKWGKV-NRFANRHFSA-N. The full InChI is InChI=1S/C33H42F3N3O4/c1-21(42-7)28-24(11-8-14-37-28)29-26(17-32(5,6)20-40)25-16-22(12-13-27(25)39(29)19-33(34,35)36)23-10-9-15-38(18-23)30(41)43-31(2,3)4/h8,10-14,16,21,40H,9,15,17-20H2,1-7H3/t21-/m0/s1.
What are the key properties of tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166115082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).