benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

C35H40BrF3N4O4 — CID 156679036

IUPACbenzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C35H40BrF3N4O4/c1-23(46-4)31-28(17-26(19-40-31)41-12-14-42(15-13-41)33(45)47-20-24-8-6-5-7-9-24)32-29(18-34(2,3)22-44)27-16-25(36)10-11-30(27)43(32)21-35(37,38)39/h5-11,16-17,19,23,44H,12-15,18,20-22H2,1-4H3/t23-/m0/s1
InChIKeyYKNHPAHWYNMZQS-QHCPKHFHSA-N
MW717.63 g/mol
LogP7.76
Rot. Bonds10

About benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 156679036) has the molecular formula C35H40BrF3N4O4 and a molecular weight of 717.63 g/mol. Its IUPAC name is benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID156679036
Molecular FormulaC35H40BrF3N4O4
Molecular Weight717.63 g/mol
Exact Mass716.22
IUPAC Namebenzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO)c2cc(Br)ccc2n1CC(F)(F)F
InChIInChI=1S/C35H40BrF3N4O4/c1-23(46-4)31-28(17-26(19-40-31)41-12-14-42(15-13-41)33(45)47-20-24-8-6-5-7-9-24)32-29(18-34(2,3)22-44)27-16-25(36)10-11-30(27)43(32)21-35(37,38)39/h5-11,16-17,19,23,44H,12-15,18,20-22H2,1-4H3/t23-/m0/s1
InChIKeyYKNHPAHWYNMZQS-QHCPKHFHSA-N
XLogP7.76
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.63
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 156679036) is benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is CO[C@@H](C)c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cc1-c1c(CC(C)(C)CO)c2cc(Br)ccc2n1CC(F)(F)F.
What is the InChIKey of benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YKNHPAHWYNMZQS-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H40BrF3N4O4/c1-23(46-4)31-28(17-26(19-40-31)41-12-14-42(15-13-41)33(45)47-20-24-8-6-5-7-9-24)32-29(18-34(2,3)22-44)27-16-25(36)10-11-30(27)43(32)21-35(37,38)39/h5-11,16-17,19,23,44H,12-15,18,20-22H2,1-4H3/t23-/m0/s1.
What are the key properties of benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 717.63 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[5-bromo-3-(3-hydroxy-2,2-dimethylpropyl)-1-(2,2,2-trifluoroethyl)indol-2-yl]-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 156679036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).