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

C21H11BrF6N2O2 — CID 137374844

IUPAC(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c12)C(=O)O
InChIInChI=1S/C21H11BrF6N2O2/c22-16-2-1-3-17-18(16)13(6-12(8-29)19(31)32)10-30(17)9-11-4-14(20(23,24)25)7-15(5-11)21(26,27)28/h1-7,10H,9H2,(H,31,32)/b12-6+
InChIKeyHIYDMSCPEADPJP-WUXMJOGZSA-N
MW517.22 g/mol
LogP6.48
Rot. Bonds4

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

(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid (PubChem CID 137374844) has the molecular formula C21H11BrF6N2O2 and a molecular weight of 517.22 g/mol. Its IUPAC name is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
PubChem CID137374844
Molecular FormulaC21H11BrF6N2O2
Molecular Weight517.22 g/mol
Exact Mass515.99
IUPAC Name(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c12)C(=O)O
InChIInChI=1S/C21H11BrF6N2O2/c22-16-2-1-3-17-18(16)13(6-12(8-29)19(31)32)10-30(17)9-11-4-14(20(23,24)25)7-15(5-11)21(26,27)28/h1-7,10H,9H2,(H,31,32)/b12-6+
InChIKeyHIYDMSCPEADPJP-WUXMJOGZSA-N
XLogP6.48
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.22
LogP ≤ 56.48
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'}

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Related Compounds

3-[(E)-2-carboxy-2-cyanoethenyl]-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indole-4-carboxylic acid
CID 147663776
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-chloroindol-3-yl]-2-cyanoprop-2-enoate
CID 150749227
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-fluoroindol-3-yl]-2-cyanoprop-2-enoic acid
CID 137374852
(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159339145
(E)-2-cyano-3-[7-fluoro-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid
CID 159109727
ethyl (E)-2-cyano-3-[4-(methylperoxymethyl)-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoate
CID 174178765
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromo-3-methyl-2H-indol-3-yl]-2-cyanoprop-2-enoic acid
CID 162610502
(E)-3-[5-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-3-[6-bromo-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]-2-cyanoprop-2-enoic acid;(E)-2-cyano-3-[4-methoxy-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[6-methyl-1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]indol-3-yl]prop-2-enoic acid;(E)-2-cyano-3-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 159822165
3-[1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 90908084
propan-2-yl (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-3-yl]-2-cyanoprop-2-enoate
CID 162429962
tert-butyl (E)-3-[1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]indol-3-yl]-2-cyanoprop-2-enoate
CID 153493865
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid (CID 137374844) is (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc(Br)c12)C(=O)O.
What is the InChIKey of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is HIYDMSCPEADPJP-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H11BrF6N2O2/c22-16-2-1-3-17-18(16)13(6-12(8-29)19(31)32)10-30(17)9-11-4-14(20(23,24)25)7-15(5-11)21(26,27)28/h1-7,10H,9H2,(H,31,32)/b12-6+.
What are the key properties of (E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-bromoindol-3-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 517.22 g/mol, XLogP of 6.48, 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-bromoindol-3-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 137374844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).