(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid

C28H18F6N2O3 — CID 137374803

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(OCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C28H18F6N2O3/c29-27(30,31)21-8-18(9-22(11-21)28(32,33)34)14-36-15-20(10-19(13-35)26(37)38)24-7-6-23(12-25(24)36)39-16-17-4-2-1-3-5-17/h1-12,15H,14,16H2,(H,37,38)/b19-10+
InChIKeyZGPUDNOJAOFDIU-VXLYETTFSA-N
MW544.45 g/mol
LogP7.30
Rot. Bonds7

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 137374803) has the molecular formula C28H18F6N2O3 and a molecular weight of 544.45 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID137374803
Molecular FormulaC28H18F6N2O3
Molecular Weight544.45 g/mol
Exact Mass544.12
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(OCc3ccccc3)ccc12)C(=O)O
InChIInChI=1S/C28H18F6N2O3/c29-27(30,31)21-8-18(9-22(11-21)28(32,33)34)14-36-15-20(10-19(13-35)26(37)38)24-7-6-23(12-25(24)36)39-16-17-4-2-1-3-5-17/h1-12,15H,14,16H2,(H,37,38)/b19-10+
InChIKeyZGPUDNOJAOFDIU-VXLYETTFSA-N
XLogP7.30
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10552237
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
(E)-2-methyl-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 9913132
4-(3-Methoxyphenyl)-7-methyl-2-oxopyrano[2,3-e]indole-3-carbonitrile
CID 9923563
3-Cyano-4-(5-methyl-pyridin-3-yl)-7-methyl-2-oxo-2H-pyrrolo[2,3-h]chromene
CID 9944712
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1-methyl-1H-indol-5-yl]-but-2-enoic acid
CID 10225689
(2E)-2-[[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-4-phenylmethoxyindol-3-yl]methylidene]butanoic acid
CID 10791412
2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11640895
2-(4-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11705832
(E)-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]prop-2-enoic acid
CID 798959
{3-[2-Cyano-2-(3-ethoxy-phenylcarbamoyl)-vinyl]-indol-1-yl}-acetic acid
CID 5765576
ethyl (2E)-2-cyano-3-[1-(2-phenoxyethyl)-1H-indol-3-yl]acrylate
CID 6186137

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid (CID 137374803) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(OCc3ccccc3)ccc12)C(=O)O.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is ZGPUDNOJAOFDIU-VXLYETTFSA-N. The full InChI is InChI=1S/C28H18F6N2O3/c29-27(30,31)21-8-18(9-22(11-21)28(32,33)34)14-36-15-20(10-19(13-35)26(37)38)24-7-6-23(12-25(24)36)39-16-17-4-2-1-3-5-17/h1-12,15H,14,16H2,(H,37,38)/b19-10+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 544.45 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-phenylmethoxyindol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).