4-benzyl-1,2-dihydroindole-4-carboxylic acid

C16H15NO2 — CID 174738541

IUPAC4-benzyl-1,2-dihydroindole-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)C=CC=C2NCC=C21
InChIInChI=1S/C16H15NO2/c18-15(19)16(11-12-5-2-1-3-6-12)9-4-7-14-13(16)8-10-17-14/h1-9,17H,10-11H2,(H,18,19)
InChIKeyYKQPJTZYWCQMRB-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.28
Rot. Bonds3

About 4-benzyl-1,2-dihydroindole-4-carboxylic acid

4-benzyl-1,2-dihydroindole-4-carboxylic acid (PubChem CID 174738541) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-benzyl-1,2-dihydroindole-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1,2-dihydroindole-4-carboxylic acid
PubChem CID174738541
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-benzyl-1,2-dihydroindole-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)C=CC=C2NCC=C21
InChIInChI=1S/C16H15NO2/c18-15(19)16(11-12-5-2-1-3-6-12)9-4-7-14-13(16)8-10-17-14/h1-9,17H,10-11H2,(H,18,19)
InChIKeyYKQPJTZYWCQMRB-UHFFFAOYSA-N
XLogP2.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,2-dihydroindole-4-carboxylic acid?
The IUPAC name of 4-benzyl-1,2-dihydroindole-4-carboxylic acid (CID 174738541) is 4-benzyl-1,2-dihydroindole-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1,2-dihydroindole-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1,2-dihydroindole-4-carboxylic acid is O=C(O)C1(Cc2ccccc2)C=CC=C2NCC=C21.
What is the InChIKey of 4-benzyl-1,2-dihydroindole-4-carboxylic acid?
The InChIKey is YKQPJTZYWCQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c18-15(19)16(11-12-5-2-1-3-6-12)9-4-7-14-13(16)8-10-17-14/h1-9,17H,10-11H2,(H,18,19).
What are the key properties of 4-benzyl-1,2-dihydroindole-4-carboxylic acid?
4-benzyl-1,2-dihydroindole-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,2-dihydroindole-4-carboxylic acid is sourced from PubChem (CID 174738541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).