5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C54H45F3N6O6 — CID 134194635

IUPAC5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCN(CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12)Cc1ccc2c(C[C@H]3COC(=O)N3)cn(-c3ccc(Oc4ccc(C(F)(F)F)c(C#N)c4)cc3)c2c1
InChIInChI=1S/C54H45F3N6O6/c1-61(22-21-36-30-62(41-9-13-44(14-10-41)68-43-5-3-2-4-6-43)50-20-8-34(24-48(36)50)23-39-32-66-52(64)59-39)29-35-7-18-47-38(26-40-33-67-53(65)60-40)31-63(51(47)25-35)42-11-15-45(16-12-42)69-46-17-19-49(54(55,56)57)37(27-46)28-58/h2-20,24-25,27,30-31,39-40H,21-23,26,29,32-33H2,1H3,(H,59,64)(H,60,65)/t39-,40-/m0/s1
InChIKeySVAVOHMXWFAWPF-ZAQUEYBZSA-N
MW930.98 g/mol
LogP11.03
Rot. Bonds15

About 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 134194635) has the molecular formula C54H45F3N6O6 and a molecular weight of 930.98 g/mol. Its IUPAC name is 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID134194635
Molecular FormulaC54H45F3N6O6
Molecular Weight930.98 g/mol
Exact Mass930.34
IUPAC Name5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESCN(CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12)Cc1ccc2c(C[C@H]3COC(=O)N3)cn(-c3ccc(Oc4ccc(C(F)(F)F)c(C#N)c4)cc3)c2c1
InChIInChI=1S/C54H45F3N6O6/c1-61(22-21-36-30-62(41-9-13-44(14-10-41)68-43-5-3-2-4-6-43)50-20-8-34(24-48(36)50)23-39-32-66-52(64)59-39)29-35-7-18-47-38(26-40-33-67-53(65)60-40)31-63(51(47)25-35)42-11-15-45(16-12-42)69-46-17-19-49(54(55,56)57)37(27-46)28-58/h2-20,24-25,27,30-31,39-40H,21-23,26,29,32-33H2,1H3,(H,59,64)(H,60,65)/t39-,40-/m0/s1
InChIKeySVAVOHMXWFAWPF-ZAQUEYBZSA-N
XLogP11.03
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.98
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 134194635) is 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is CN(CCc1cn(-c2ccc(Oc3ccccc3)cc2)c2ccc(C[C@H]3COC(=O)N3)cc12)Cc1ccc2c(C[C@H]3COC(=O)N3)cn(-c3ccc(Oc4ccc(C(F)(F)F)c(C#N)c4)cc3)c2c1.
What is the InChIKey of 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SVAVOHMXWFAWPF-ZAQUEYBZSA-N. The full InChI is InChI=1S/C54H45F3N6O6/c1-61(22-21-36-30-62(41-9-13-44(14-10-41)68-43-5-3-2-4-6-43)50-20-8-34(24-48(36)50)23-39-32-66-52(64)59-39)29-35-7-18-47-38(26-40-33-67-53(65)60-40)31-63(51(47)25-35)42-11-15-45(16-12-42)69-46-17-19-49(54(55,56)57)37(27-46)28-58/h2-20,24-25,27,30-31,39-40H,21-23,26,29,32-33H2,1H3,(H,59,64)(H,60,65)/t39-,40-/m0/s1.
What are the key properties of 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 930.98 g/mol, XLogP of 11.03, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[methyl-[2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1-(4-phenoxyphenyl)indol-3-yl]ethyl]amino]methyl]-3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134194635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).