4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid

C16H13N3O2 — CID 135603851

IUPAC4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10+
InChIKeyDAXYZVVAVPRWNS-VCHYOVAHSA-N
MW279.30 g/mol
LogP3.31
Rot. Bonds4

About 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid

4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid (PubChem CID 135603851) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
PubChem CID135603851
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid
SMILESO=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10+
InChIKeyDAXYZVVAVPRWNS-VCHYOVAHSA-N
XLogP3.31
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid (CID 135603851) is 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid is O=C(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
The InChIKey is DAXYZVVAVPRWNS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-16(21)11-5-7-13(8-6-11)19-18-10-12-9-17-15-4-2-1-3-14(12)15/h1-10,17,19H,(H,20,21)/b18-10+.
What are the key properties of 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid?
4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoic acid is sourced from PubChem (CID 135603851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).