(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid

C22H15BrF6N2O2 — CID 162610502

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCC1(/C=C(\C#N)C(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c21
InChIInChI=1S/C22H15BrF6N2O2/c1-20(8-13(9-30)19(32)33)11-31(17-4-2-3-16(23)18(17)20)10-12-5-14(21(24,25)26)7-15(6-12)22(27,28)29/h2-8H,10-11H2,1H3,(H,32,33)/b13-8+
InChIKeyBAQAHYHOOTXYKR-MDWZMJQESA-N
MW533.27 g/mol
LogP6.30
Rot. Bonds4

About (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 162610502) has the molecular formula C22H15BrF6N2O2 and a molecular weight of 533.27 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID162610502
Molecular FormulaC22H15BrF6N2O2
Molecular Weight533.27 g/mol
Exact Mass532.02
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid
SMILESCC1(/C=C(\C#N)C(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c21
InChIInChI=1S/C22H15BrF6N2O2/c1-20(8-13(9-30)19(32)33)11-31(17-4-2-3-16(23)18(17)20)10-12-5-14(21(24,25)26)7-15(6-12)22(27,28)29/h2-8H,10-11H2,1H3,(H,32,33)/b13-8+
InChIKeyBAQAHYHOOTXYKR-MDWZMJQESA-N
XLogP6.30
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.27
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid (CID 162610502) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid is CC1(/C=C(\C#N)C(=O)O)CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c21.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is BAQAHYHOOTXYKR-MDWZMJQESA-N. The full InChI is InChI=1S/C22H15BrF6N2O2/c1-20(8-13(9-30)19(32)33)11-31(17-4-2-3-16(23)18(17)20)10-12-5-14(21(24,25)26)7-15(6-12)22(27,28)29/h2-8H,10-11H2,1H3,(H,32,33)/b13-8+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 533.27 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 162610502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).