3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid

C27H22F3NO2 — CID 67753810

IUPAC3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO2/c1-18(16-25(32)33)15-19-7-12-24-22(17-19)13-14-31(24)26(20-5-3-2-4-6-20)21-8-10-23(11-9-21)27(28,29)30/h2-14,16-17,26H,15H2,1H3,(H,32,33)
InChIKeyBXHZZVNPNVSHJI-UHFFFAOYSA-N
MW449.47 g/mol
LogP6.87
Rot. Bonds6

About 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid

3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid (PubChem CID 67753810) has the molecular formula C27H22F3NO2 and a molecular weight of 449.47 g/mol. Its IUPAC name is 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
PubChem CID67753810
Molecular FormulaC27H22F3NO2
Molecular Weight449.47 g/mol
Exact Mass449.16
IUPAC Name3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H22F3NO2/c1-18(16-25(32)33)15-19-7-12-24-22(17-19)13-14-31(24)26(20-5-3-2-4-6-20)21-8-10-23(11-9-21)27(28,29)30/h2-14,16-17,26H,15H2,1H3,(H,32,33)
InChIKeyBXHZZVNPNVSHJI-UHFFFAOYSA-N
XLogP6.87
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(4-methoxyphenyl)-phenylmethyl]indol-5-yl]-3-methylbut-2-enoic acid
CID 67754291
3-methyl-4-[1-[phenyl(pyridin-3-yl)methyl]indol-5-yl]but-2-enoic acid
CID 67754225
1-(1-benzhydrylindol-5-yl)ethanone
CID 10087707
(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
CID 10433143
(E)-3-methyl-4-phenylbut-2-enoic acid
CID 6369541
3-methyl-4-phenylbut-2-enoic acid
CID 22414
3-[4-methyl-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]pentyl]benzoic acid
CID 153324642
2-[6-(trifluoromethyl)indol-1-yl]propanoic acid
CID 123394835
2-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]acetamide
CID 51315384
[[4-[3-(4-chlorophenyl)-1-[5-[4-(trifluoromethyl)phenyl]indol-1-yl]propyl]benzoyl]amino] propanoate
CID 153324643
3-methyl-1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 162572290
2-[1-[1-[4-(trifluoromethyl)phenyl]pentyl]indol-5-yl]benzonitrile
CID 21468877

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid (CID 67753810) is 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid is CC(=CC(=O)O)Cc1ccc2c(ccn2C(c2ccccc2)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid?
The InChIKey is BXHZZVNPNVSHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO2/c1-18(16-25(32)33)15-19-7-12-24-22(17-19)13-14-31(24)26(20-5-3-2-4-6-20)21-8-10-23(11-9-21)27(28,29)30/h2-14,16-17,26H,15H2,1H3,(H,32,33).
What are the key properties of 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid?
3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid has a molecular weight of 449.47 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 67753810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).