2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid

C22H23NO2 — CID 152562445

IUPAC2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)Cc3ccccc3C2)c1/C=C/C1CC1
InChIInChI=1S/C22H23NO2/c1-15-5-4-8-20(19(15)12-11-16-9-10-16)23-22(21(24)25)13-17-6-2-3-7-18(17)14-22/h2-8,11-12,16,23H,9-10,13-14H2,1H3,(H,24,25)/b12-11+
InChIKeyYPUAJPDSLIUICJ-VAWYXSNFSA-N
MW333.43 g/mol
LogP4.45
Rot. Bonds5

About 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid

2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 152562445) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID152562445
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)Cc3ccccc3C2)c1/C=C/C1CC1
InChIInChI=1S/C22H23NO2/c1-15-5-4-8-20(19(15)12-11-16-9-10-16)23-22(21(24)25)13-17-6-2-3-7-18(17)14-22/h2-8,11-12,16,23H,9-10,13-14H2,1H3,(H,24,25)/b12-11+
InChIKeyYPUAJPDSLIUICJ-VAWYXSNFSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid (CID 152562445) is 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid is Cc1cccc(NC2(C(=O)O)Cc3ccccc3C2)c1/C=C/C1CC1.
What is the InChIKey of 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is YPUAJPDSLIUICJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15-5-4-8-20(19(15)12-11-16-9-10-16)23-22(21(24)25)13-17-6-2-3-7-18(17)14-22/h2-8,11-12,16,23H,9-10,13-14H2,1H3,(H,24,25)/b12-11+.
What are the key properties of 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid?
2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-cyclopropylethenyl]-3-methylanilino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 152562445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).