2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

C27H30N2O3 — CID 129146963

IUPAC2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1
InChIInChI=1S/C27H30N2O3/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)29(2)3)28-27(26(30)31)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,30,31)
InChIKeyQKUSXWHNVGAAST-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.72
Rot. Bonds8

About 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid

2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 129146963) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID129146963
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1
InChIInChI=1S/C27H30N2O3/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)29(2)3)28-27(26(30)31)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,30,31)
InChIKeyQKUSXWHNVGAAST-UHFFFAOYSA-N
XLogP4.72
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid (CID 129146963) is 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(CCOc2cc(NC3(C(=O)O)Cc4ccccc4C3)ccc2N(C)C)c1.
What is the InChIKey of 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is QKUSXWHNVGAAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-19-7-6-8-20(15-19)13-14-32-25-16-23(11-12-24(25)29(2)3)28-27(26(30)31)17-21-9-4-5-10-22(21)18-27/h4-12,15-16,28H,13-14,17-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid?
2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 430.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-3-[2-(3-methylphenyl)ethoxy]anilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 129146963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).