(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid

C25H19Cl2NO2 — CID 10433143

IUPAC(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H19Cl2NO2/c1-16(14-24(29)30)19-6-11-23-20(15-19)12-13-28(23)25(17-2-7-21(26)8-3-17)18-4-9-22(27)10-5-18/h2-15,25H,1H3,(H,29,30)/b16-14+
InChIKeyKJXBMAHETFITGK-JQIJEIRASA-N
MW436.34 g/mol
LogP7.07
Rot. Bonds5

About (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid

(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid (PubChem CID 10433143) has the molecular formula C25H19Cl2NO2 and a molecular weight of 436.34 g/mol. Its IUPAC name is (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
PubChem CID10433143
Molecular FormulaC25H19Cl2NO2
Molecular Weight436.34 g/mol
Exact Mass435.08
IUPAC Name(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid
SMILESC/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C25H19Cl2NO2/c1-16(14-24(29)30)19-6-11-23-20(15-19)12-13-28(23)25(17-2-7-21(26)8-3-17)18-4-9-22(27)10-5-18/h2-15,25H,1H3,(H,29,30)/b16-14+
InChIKeyKJXBMAHETFITGK-JQIJEIRASA-N
XLogP7.07
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.34
LogP ≤ 57.07
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

1H-Indole-1-ethanamine, 6-chloro-5-fluoro-alpha-methyl-, (alphaS)-, (2E)-2-butenedioate (1:1)
CID 6446435
(E)-3-[4-[(E)-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942249
(E)-3-[1-phenyl-3-(2-phenylethyl)indol-5-yl]prop-2-enoic acid
CID 59317848
(E)-3-[3-(1-methylindol-5-yl)-4-pyridinyl]prop-2-enoic acid
CID 162352582
(2E)-3-(9-ethyl-9H-carbazol-3-yl)prop-2-enoic acid
CID 6235514
3-(7-chloro-4-quinolinyl)-2,5-dimethyl-1H-indole-1-acetic acid
CID 11405875
3-(((1-(3-(2-(7-chloroquinolin-2-yl)vinyl)benzyl)-1H-indol-3-yl)methyl)(methyl)amino)propanoic acid
CID 45267388
3-((2-(1-(3-(2-(7-chloroquinolin-2-yl)vinyl)benzyl)-1H-indol-3-yl)ethyl)(methyl)amino)propanoic acid
CID 45271629
(E)-but-2-enedioic acid;N,N-dimethyl-2-(1-phenylindol-3-yl)ethanamine
CID 76310809
(E)-but-2-enedioic acid;1-phenyl-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]indole
CID 76310812
(E)-but-2-enedioic acid;N,N-dimethyl-2-[1-(2-methylphenyl)indol-3-yl]ethanamine
CID 76328889
(E)-but-2-enedioic acid;1-(4-methylphenyl)-3-[(4-phenylpiperazin-1-yl)methyl]indole
CID 76332584

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid (CID 10433143) is (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid is C/C(=C\C(=O)O)c1ccc2c(ccn2C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid?
The InChIKey is KJXBMAHETFITGK-JQIJEIRASA-N. The full InChI is InChI=1S/C25H19Cl2NO2/c1-16(14-24(29)30)19-6-11-23-20(15-19)12-13-28(23)25(17-2-7-21(26)8-3-17)18-4-9-22(27)10-5-18/h2-15,25H,1H3,(H,29,30)/b16-14+.
What are the key properties of (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid?
(E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid has a molecular weight of 436.34 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[bis(4-chlorophenyl)methyl]indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 10433143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).