2-(1H-indol-3-ylmethylideneamino)benzoic acid

C16H12N2O2 — CID 3056537

IUPAC2-(1H-indol-3-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N2O2/c19-16(20)13-6-2-4-8-15(13)18-10-11-9-17-14-7-3-1-5-12(11)14/h1-10,17H,(H,19,20)/b18-10+
InChIKeyHONQWNKYMIADOU-VCHYOVAHSA-N
MW264.28 g/mol
LogP3.62
Rot. Bonds3

About 2-(1H-indol-3-ylmethylideneamino)benzoic acid

2-(1H-indol-3-ylmethylideneamino)benzoic acid (PubChem CID 3056537) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(1H-indol-3-ylmethylideneamino)benzoic acid.

Molecular Properties

Compound Name2-(1H-indol-3-ylmethylideneamino)benzoic acid
PubChem CID3056537
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-(1H-indol-3-ylmethylideneamino)benzoic acid
SMILESO=C(O)c1ccccc1/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C16H12N2O2/c19-16(20)13-6-2-4-8-15(13)18-10-11-9-17-14-7-3-1-5-12(11)14/h1-10,17H,(H,19,20)/b18-10+
InChIKeyHONQWNKYMIADOU-VCHYOVAHSA-N
XLogP3.62
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 8617
Indole-3-Acetic Acid
CID 802
1H-Indole-3-propanoic acid
CID 3744
Indole-3-Carboxylic Acid
CID 69867
Tropisetron
CID 656665
3-(Hydroxyacetyl)Indole
CID 200631
3-Indoleacrylic acid
CID 5375048
Carmoxirole
CID 57364
Tropisetron hydrochloride
CID 656664
PF-06409577
CID 71748255
9H-Pyrido(3,4-b)indole-3-carboxylic acid
CID 173262
1H-Indole-7-carboxylic acid
CID 74281

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-ylmethylideneamino)benzoic acid?
The IUPAC name of 2-(1H-indol-3-ylmethylideneamino)benzoic acid (CID 3056537) is 2-(1H-indol-3-ylmethylideneamino)benzoic acid.
What is the SMILES notation for 2-(1H-indol-3-ylmethylideneamino)benzoic acid?
The canonical SMILES for 2-(1H-indol-3-ylmethylideneamino)benzoic acid is O=C(O)c1ccccc1/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indol-3-ylmethylideneamino)benzoic acid?
The InChIKey is HONQWNKYMIADOU-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12N2O2/c19-16(20)13-6-2-4-8-15(13)18-10-11-9-17-14-7-3-1-5-12(11)14/h1-10,17H,(H,19,20)/b18-10+.
What are the key properties of 2-(1H-indol-3-ylmethylideneamino)benzoic acid?
2-(1H-indol-3-ylmethylideneamino)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-ylmethylideneamino)benzoic acid is sourced from PubChem (CID 3056537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).