4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid

C26H21NO5 — CID 10127162

IUPAC4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21NO5/c1-31-24-15-25(32-2)20(22-14-18-5-3-4-6-21(18)27-22)13-19(24)11-12-23(28)16-7-9-17(10-8-16)26(29)30/h3-15,27H,1-2H3,(H,29,30)/b12-11+
InChIKeyKKHZFGDLQNWZMS-VAWYXSNFSA-N
MW427.46 g/mol
LogP5.45
Rot. Bonds7

About 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid (PubChem CID 10127162) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid
PubChem CID10127162
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Name4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid
SMILESCOc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C26H21NO5/c1-31-24-15-25(32-2)20(22-14-18-5-3-4-6-21(18)27-22)13-19(24)11-12-23(28)16-7-9-17(10-8-16)26(29)30/h3-15,27H,1-2H3,(H,29,30)/b12-11+
InChIKeyKKHZFGDLQNWZMS-VAWYXSNFSA-N
XLogP5.45
TPSA88.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid (CID 10127162) is 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid is COc1cc(OC)c(-c2cc3ccccc3[nH]2)cc1/C=C/C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid?
The InChIKey is KKHZFGDLQNWZMS-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H21NO5/c1-31-24-15-25(32-2)20(22-14-18-5-3-4-6-21(18)27-22)13-19(24)11-12-23(28)16-7-9-17(10-8-16)26(29)30/h3-15,27H,1-2H3,(H,29,30)/b12-11+.
What are the key properties of 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[5-(1H-indol-2-yl)-2,4-dimethoxyphenyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 10127162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).