2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid

C21H17NO4 — CID 88954186

IUPAC2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid
SMILESC#CCOc1cc2c(cc1C)CC(C(=O)Nc1ccccc1C(=O)O)=C2
InChIInChI=1S/C21H17NO4/c1-3-8-26-19-12-15-11-16(10-14(15)9-13(19)2)20(23)22-18-7-5-4-6-17(18)21(24)25/h1,4-7,9,11-12H,8,10H2,2H3,(H,22,23)(H,24,25)
InChIKeyITDDZLGFIGEBOB-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.28
Rot. Bonds5

About 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid

2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid (PubChem CID 88954186) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid
PubChem CID88954186
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid
SMILESC#CCOc1cc2c(cc1C)CC(C(=O)Nc1ccccc1C(=O)O)=C2
InChIInChI=1S/C21H17NO4/c1-3-8-26-19-12-15-11-16(10-14(15)9-13(19)2)20(23)22-18-7-5-4-6-17(18)21(24)25/h1,4-7,9,11-12H,8,10H2,2H3,(H,22,23)(H,24,25)
InChIKeyITDDZLGFIGEBOB-UHFFFAOYSA-N
XLogP3.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid (CID 88954186) is 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid is C#CCOc1cc2c(cc1C)CC(C(=O)Nc1ccccc1C(=O)O)=C2.
What is the InChIKey of 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid?
The InChIKey is ITDDZLGFIGEBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-3-8-26-19-12-15-11-16(10-14(15)9-13(19)2)20(23)22-18-7-5-4-6-17(18)21(24)25/h1,4-7,9,11-12H,8,10H2,2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid?
2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-5-prop-2-ynoxy-1H-indene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 88954186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).