2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid

C18H19NO3 — CID 46233358

IUPAC2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CN2Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-22-15-7-8-17-16(10-15)14(9-18(20)21)12-19(17)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,20,21)
InChIKeyKCMCHPLAMOCHAG-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.27
Rot. Bonds5

About 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid

2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid (PubChem CID 46233358) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid
PubChem CID46233358
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid
SMILESCOc1ccc2c(c1)C(CC(=O)O)CN2Cc1ccccc1
InChIInChI=1S/C18H19NO3/c1-22-15-7-8-17-16(10-15)14(9-18(20)21)12-19(17)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,20,21)
InChIKeyKCMCHPLAMOCHAG-UHFFFAOYSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid (CID 46233358) is 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid is COc1ccc2c(c1)C(CC(=O)O)CN2Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid?
The InChIKey is KCMCHPLAMOCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-22-15-7-8-17-16(10-15)14(9-18(20)21)12-19(17)11-13-5-3-2-4-6-13/h2-8,10,14H,9,11-12H2,1H3,(H,20,21).
What are the key properties of 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid?
2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid has a molecular weight of 297.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-methoxy-2,3-dihydroindol-3-yl)acetic acid is sourced from PubChem (CID 46233358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).