tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide

C43H34F6N4O4 — CID 175853839

IUPACtert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C24H21F3N2O3.C19H13F3N2O/c1-15(30)28-20-14-29(22(31)32-23(2,3)4)21-12-9-17(13-19(20)21)6-5-16-7-10-18(11-8-16)24(25,26)27;1-12(25)24-18-11-23-17-9-6-14(10-16(17)18)3-2-13-4-7-15(8-5-13)19(20,21)22/h7-14H,1-4H3,(H,28,30);4-11,23H,1H3,(H,24,25)
InChIKeyHYWFDHKNXOFPDL-UHFFFAOYSA-N
MW784.76 g/mol
LogP10.35
Rot. Bonds2

About tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide

tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide (PubChem CID 175853839) has the molecular formula C43H34F6N4O4 and a molecular weight of 784.76 g/mol. Its IUPAC name is tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide.

Molecular Properties

Compound Nametert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
PubChem CID175853839
Molecular FormulaC43H34F6N4O4
Molecular Weight784.76 g/mol
Exact Mass784.25
IUPAC Nametert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide
SMILESCC(=O)Nc1c[nH]c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C24H21F3N2O3.C19H13F3N2O/c1-15(30)28-20-14-29(22(31)32-23(2,3)4)21-12-9-17(13-19(20)21)6-5-16-7-10-18(11-8-16)24(25,26)27;1-12(25)24-18-11-23-17-9-6-14(10-16(17)18)3-2-13-4-7-15(8-5-13)19(20,21)22/h7-14H,1-4H3,(H,28,30);4-11,23H,1H3,(H,24,25)
InChIKeyHYWFDHKNXOFPDL-UHFFFAOYSA-N
XLogP10.35
TPSA105.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.76
LogP ≤ 510.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]acetamide
CID 167468240
tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
CID 167468165
N-[5-[2-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-1H-indol-3-yl]acetamide
CID 167467546
tert-butyl 5-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]indole-1-carboxylate
CID 167467790
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
N-[5-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-2-yl]oxy]-1H-indol-3-yl]acetamide
CID 167468115
methyl 5-fluoro-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]indole-1-carboxylate
CID 175407578
tert-butyl N-(5-iodo-1H-indol-3-yl)carbamate
CID 156865208
tert-butyl 3-acetamido-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-1-carboxylate
CID 167467968
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 5-bromo-3-(cyclopropylamino)indole-1-carboxylate
CID 175567667
trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
CID 167467793

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide?
The IUPAC name of tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide (CID 175853839) is tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide.
What is the SMILES notation for tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide?
The canonical SMILES for tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide is CC(=O)Nc1c[nH]c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12.CC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C#Cc3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide?
The InChIKey is HYWFDHKNXOFPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3.C19H13F3N2O/c1-15(30)28-20-14-29(22(31)32-23(2,3)4)21-12-9-17(13-19(20)21)6-5-16-7-10-18(11-8-16)24(25,26)27;1-12(25)24-18-11-23-17-9-6-14(10-16(17)18)3-2-13-4-7-15(8-5-13)19(20,21)22/h7-14H,1-4H3,(H,28,30);4-11,23H,1H3,(H,24,25).
What are the key properties of tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide?
tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide has a molecular weight of 784.76 g/mol, XLogP of 10.35, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetamido-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]indole-1-carboxylate;N-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]-1H-indol-3-yl]acetamide is sourced from PubChem (CID 175853839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).