4-[3-(anilinomethyl)indol-1-yl]benzoic acid

C22H18N2O2 — CID 177381259

IUPAC4-[3-(anilinomethyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)16-10-12-19(13-11-16)24-15-17(20-8-4-5-9-21(20)24)14-23-18-6-2-1-3-7-18/h1-13,15,23H,14H2,(H,25,26)
InChIKeyVNXMDTURYPFSRW-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.94
Rot. Bonds5

About 4-[3-(anilinomethyl)indol-1-yl]benzoic acid

4-[3-(anilinomethyl)indol-1-yl]benzoic acid (PubChem CID 177381259) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[3-(anilinomethyl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(anilinomethyl)indol-1-yl]benzoic acid
PubChem CID177381259
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name4-[3-(anilinomethyl)indol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C22H18N2O2/c25-22(26)16-10-12-19(13-11-16)24-15-17(20-8-4-5-9-21(20)24)14-23-18-6-2-1-3-7-18/h1-13,15,23H,14H2,(H,25,26)
InChIKeyVNXMDTURYPFSRW-UHFFFAOYSA-N
XLogP4.94
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(anilinomethyl)indol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(anilinomethyl)indol-1-yl]benzoic acid (CID 177381259) is 4-[3-(anilinomethyl)indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(anilinomethyl)indol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(anilinomethyl)indol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 4-[3-(anilinomethyl)indol-1-yl]benzoic acid?
The InChIKey is VNXMDTURYPFSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-22(26)16-10-12-19(13-11-16)24-15-17(20-8-4-5-9-21(20)24)14-23-18-6-2-1-3-7-18/h1-13,15,23H,14H2,(H,25,26).
What are the key properties of 4-[3-(anilinomethyl)indol-1-yl]benzoic acid?
4-[3-(anilinomethyl)indol-1-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(anilinomethyl)indol-1-yl]benzoic acid is sourced from PubChem (CID 177381259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).