(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid

C26H24IN3O3 — CID 89293390

IUPAC(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid
SMILESCc1ccc(N2CCc3cc(/C=C(\C(=O)N(N)c4ccccc4)C(I)C(=O)O)ccc32)cc1
InChIInChI=1S/C26H24IN3O3/c1-17-7-10-20(11-8-17)29-14-13-19-15-18(9-12-23(19)29)16-22(24(27)26(32)33)25(31)30(28)21-5-3-2-4-6-21/h2-12,15-16,24H,13-14,28H2,1H3,(H,32,33)/b22-16-
InChIKeyUHLIONUOMAURSE-JWGURIENSA-N
MW553.40 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid

(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid (PubChem CID 89293390) has the molecular formula C26H24IN3O3 and a molecular weight of 553.40 g/mol. Its IUPAC name is (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid
PubChem CID89293390
Molecular FormulaC26H24IN3O3
Molecular Weight553.40 g/mol
Exact Mass553.09
IUPAC Name(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid
SMILESCc1ccc(N2CCc3cc(/C=C(\C(=O)N(N)c4ccccc4)C(I)C(=O)O)ccc32)cc1
InChIInChI=1S/C26H24IN3O3/c1-17-7-10-20(11-8-17)29-14-13-19-15-18(9-12-23(19)29)16-22(24(27)26(32)33)25(31)30(28)21-5-3-2-4-6-21/h2-12,15-16,24H,13-14,28H2,1H3,(H,32,33)/b22-16-
InChIKeyUHLIONUOMAURSE-JWGURIENSA-N
XLogP4.87
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-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-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid?
The IUPAC name of (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid (CID 89293390) is (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid.
What is the SMILES notation for (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid?
The canonical SMILES for (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid is Cc1ccc(N2CCc3cc(/C=C(\C(=O)N(N)c4ccccc4)C(I)C(=O)O)ccc32)cc1.
What is the InChIKey of (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid?
The InChIKey is UHLIONUOMAURSE-JWGURIENSA-N. The full InChI is InChI=1S/C26H24IN3O3/c1-17-7-10-20(11-8-17)29-14-13-19-15-18(9-12-23(19)29)16-22(24(27)26(32)33)25(31)30(28)21-5-3-2-4-6-21/h2-12,15-16,24H,13-14,28H2,1H3,(H,32,33)/b22-16-.
What are the key properties of (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid?
(E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid has a molecular weight of 553.40 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[amino(phenyl)carbamoyl]-2-iodo-4-[1-(4-methylphenyl)-2,3-dihydroindol-5-yl]but-3-enoic acid is sourced from PubChem (CID 89293390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).