3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid

C17H15N3O2 — CID 135615752

IUPAC3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O2/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-13-6-4-5-12(9-13)17(21)22/h2-10,19-20H,1H3,(H,21,22)/b18-10+
InChIKeyRXBGKSWOEJIJHG-VCHYOVAHSA-N
MW293.33 g/mol
LogP3.62
Rot. Bonds4

About 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid

3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 135615752) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID135615752
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid
SMILESCc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H15N3O2/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-13-6-4-5-12(9-13)17(21)22/h2-10,19-20H,1H3,(H,21,22)/b18-10+
InChIKeyRXBGKSWOEJIJHG-VCHYOVAHSA-N
XLogP3.62
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.62
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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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
1H-indole-6-carboxylic acid
CID 595230
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
2-(1H-indol-2-yl)benzoic acid
CID 711638
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
CID 5275439
4-[(2E)-2-(1H-indol-3-ylmethylene)hydrazino]benzoic acid
CID 135603851
Tmc-205
CID 9794548
5-(1H-indol-3-yl)-1H-pyrazole-3-carboxylic acid
CID 3833115
Indole-4-carboxylic acid
CID 595229
2,3-Dimethyl-1H-indole-6-carboxylic acid
CID 2772885
5-[(2E)-2-(2-methyl-3H-indol-3-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 3495525

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid (CID 135615752) is 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid is Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is RXBGKSWOEJIJHG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-15(14-7-2-3-8-16(14)19-11)10-18-20-13-6-4-5-12(9-13)17(21)22/h2-10,19-20H,1H3,(H,21,22)/b18-10+.
What are the key properties of 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid?
3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 293.33 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 135615752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).