methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate

C35H29F6N3O5 — CID 59541235

IUPACmethyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C35H29F6N3O5/c1-47-31(45)30(17-23-21-42-29-16-6-5-15-28(23)29)43-32(46)44-33(20-22-9-3-2-4-10-22,24-11-7-13-26(18-24)48-34(36,37)38)25-12-8-14-27(19-25)49-35(39,40)41/h2-16,18-19,21,30,42H,17,20H2,1H3,(H2,43,44,46)/t30-/m0/s1
InChIKeyIXTHNWRBNAWBKD-PMERELPUSA-N
MW685.62 g/mol
LogP7.53
Rot. Bonds11

About methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate

methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate (PubChem CID 59541235) has the molecular formula C35H29F6N3O5 and a molecular weight of 685.62 g/mol. Its IUPAC name is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
PubChem CID59541235
Molecular FormulaC35H29F6N3O5
Molecular Weight685.62 g/mol
Exact Mass685.20
IUPAC Namemethyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C35H29F6N3O5/c1-47-31(45)30(17-23-21-42-29-16-6-5-15-28(23)29)43-32(46)44-33(20-22-9-3-2-4-10-22,24-11-7-13-26(18-24)48-34(36,37)38)25-12-8-14-27(19-25)49-35(39,40)41/h2-16,18-19,21,30,42H,17,20H2,1H3,(H2,43,44,46)/t30-/m0/s1
InChIKeyIXTHNWRBNAWBKD-PMERELPUSA-N
XLogP7.53
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.62
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoate
CID 59458834
(2R)-3-(1H-indol-3-yl)-N-(1-phenylethyl)-2-[[3-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 54408576
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2R)-2-[2-(3-fluorophenyl)ethylcarbamoylamino]-3-(1H-indol-3-yl)propanoate
CID 18532665
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl 3-(1H-indol-3-yl)-2-[[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]carbamoylamino]propanoate
CID 3717369
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 58898103
methyl (2S)-2-[[2-cyano-2-fluoro-2-(4-methylphenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 101150536
1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;(2R)-4-methyl-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]pentanoic acid;1-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]cyclopropane-1-carboxylic acid
CID 91285527

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate (CID 59541235) is methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate?
The InChIKey is IXTHNWRBNAWBKD-PMERELPUSA-N. The full InChI is InChI=1S/C35H29F6N3O5/c1-47-31(45)30(17-23-21-42-29-16-6-5-15-28(23)29)43-32(46)44-33(20-22-9-3-2-4-10-22,24-11-7-13-26(18-24)48-34(36,37)38)25-12-8-14-27(19-25)49-35(39,40)41/h2-16,18-19,21,30,42H,17,20H2,1H3,(H2,43,44,46)/t30-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate?
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate has a molecular weight of 685.62 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-indol-3-yl)-2-[[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]carbamoylamino]propanoate is sourced from PubChem (CID 59541235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).