4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

C17H17NO3 — CID 81302118

IUPAC4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2c3ccccc3CC2C)c1
InChIInChI=1S/C17H17NO3/c1-11-9-12-5-3-4-6-15(12)18(11)16-10-13(21-2)7-8-14(16)17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyQHGPIUDFSKELBX-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.48
Rot. Bonds3

About 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (PubChem CID 81302118) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
PubChem CID81302118
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2c3ccccc3CC2C)c1
InChIInChI=1S/C17H17NO3/c1-11-9-12-5-3-4-6-15(12)18(11)16-10-13(21-2)7-8-14(16)17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChIKeyQHGPIUDFSKELBX-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The IUPAC name of 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (CID 81302118) is 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.
What is the SMILES notation for 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The canonical SMILES for 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is COc1ccc(C(=O)O)c(N2c3ccccc3CC2C)c1.
What is the InChIKey of 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The InChIKey is QHGPIUDFSKELBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-9-12-5-3-4-6-15(12)18(11)16-10-13(21-2)7-8-14(16)17(19)20/h3-8,10-11H,9H2,1-2H3,(H,19,20).
What are the key properties of 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is sourced from PubChem (CID 81302118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).