(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid

C24H19NO2 — CID 18799537

IUPAC(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C24H19NO2/c26-24(27)15-14-21-17-25(23-9-5-4-8-22(21)23)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-15,17H,16H2,(H,26,27)/b15-14+
InChIKeySJGZCTZFEIWOJW-CCEZHUSRSA-N
MW353.42 g/mol
LogP5.45
Rot. Bonds5

About (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid

(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid (PubChem CID 18799537) has the molecular formula C24H19NO2 and a molecular weight of 353.42 g/mol. Its IUPAC name is (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
PubChem CID18799537
Molecular FormulaC24H19NO2
Molecular Weight353.42 g/mol
Exact Mass353.14
IUPAC Name(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C24H19NO2/c26-24(27)15-14-21-17-25(23-9-5-4-8-22(21)23)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-15,17H,16H2,(H,26,27)/b15-14+
InChIKeySJGZCTZFEIWOJW-CCEZHUSRSA-N
XLogP5.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.42
LogP ≤ 55.45
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-benzylindol-3-yl)but-3-en-2-one
CID 2775547
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 73334597
5-(1-benzylindol-3-yl)-2,3-diethylpenta-2,4-dienoic acid
CID 54180226
(1-benzylindol-3-yl)-deuteriomethanone
CID 176774794
5-(1-benzylindol-3-yl)-2-methylpenta-2,4-dienoic acid
CID 173414490
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
5-[3-(1-benzylindol-3-yl)prop-2-enoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 4893696
3-[(E)-3-(1-benzylindol-3-yl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6116601
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(E)-3-[1-(carboxymethyl)-6-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10807835
(Z)-3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]prop-2-enamide
CID 170876902
ethyl 5-(1-benzylindol-3-yl)-2-ethylpenta-2,4-dienoate
CID 54300784

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid (CID 18799537) is (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc12.
What is the InChIKey of (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid?
The InChIKey is SJGZCTZFEIWOJW-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H19NO2/c26-24(27)15-14-21-17-25(23-9-5-4-8-22(21)23)16-18-10-12-20(13-11-18)19-6-2-1-3-7-19/h1-15,17H,16H2,(H,26,27)/b15-14+.
What are the key properties of (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid?
(E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid has a molecular weight of 353.42 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(4-phenylphenyl)methyl]indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 18799537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).