tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate

C32H40BrFN6O3 — CID 166344140

IUPACtert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)C[C@H](C)N1Cc1cn([C@H](C)c2ccc(Br)cc2F)nn1
InChIInChI=1S/C32H40BrFN6O3/c1-20-16-37(30(41)14-23-7-8-24-11-12-38(29(24)13-23)31(42)43-32(4,5)6)17-21(2)39(20)18-26-19-40(36-35-26)22(3)27-10-9-25(33)15-28(27)34/h7-10,13,15,19-22H,11-12,14,16-18H2,1-6H3/t20-,21+,22-/m1/s1
InChIKeyCJERBEWGOCUPNX-BHIFYINESA-N
MW655.61 g/mol
LogP5.75
Rot. Bonds6

About tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 166344140) has the molecular formula C32H40BrFN6O3 and a molecular weight of 655.61 g/mol. Its IUPAC name is tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate
PubChem CID166344140
Molecular FormulaC32H40BrFN6O3
Molecular Weight655.61 g/mol
Exact Mass654.23
IUPAC Nametert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)C[C@H](C)N1Cc1cn([C@H](C)c2ccc(Br)cc2F)nn1
InChIInChI=1S/C32H40BrFN6O3/c1-20-16-37(30(41)14-23-7-8-24-11-12-38(29(24)13-23)31(42)43-32(4,5)6)17-21(2)39(20)18-26-19-40(36-35-26)22(3)27-10-9-25(33)15-28(27)34/h7-10,13,15,19-22H,11-12,14,16-18H2,1-6H3/t20-,21+,22-/m1/s1
InChIKeyCJERBEWGOCUPNX-BHIFYINESA-N
XLogP5.75
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate (CID 166344140) is tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate is C[C@@H]1CN(C(=O)Cc2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)C[C@H](C)N1Cc1cn([C@H](C)c2ccc(Br)cc2F)nn1.
What is the InChIKey of tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is CJERBEWGOCUPNX-BHIFYINESA-N. The full InChI is InChI=1S/C32H40BrFN6O3/c1-20-16-37(30(41)14-23-7-8-24-11-12-38(29(24)13-23)31(42)43-32(4,5)6)17-21(2)39(20)18-26-19-40(36-35-26)22(3)27-10-9-25(33)15-28(27)34/h7-10,13,15,19-22H,11-12,14,16-18H2,1-6H3/t20-,21+,22-/m1/s1.
What are the key properties of tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 655.61 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[(3R,5S)-4-[[1-[(1R)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]methyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 166344140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).