(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid

C11H13NO4 — CID 21344947

IUPAC(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)C[C@H](C(=O)O)N2
InChIInChI=1S/C11H13NO4/c1-15-9-4-3-7-6(10(9)16-2)5-8(12-7)11(13)14/h3-4,8,12H,5H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyNBGPSMKORXWYNN-MRVPVSSYSA-N
MW223.23 g/mol
LogP1.12
Rot. Bonds3

About (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid

(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid (PubChem CID 21344947) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid
PubChem CID21344947
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCOc1ccc2c(c1OC)C[C@H](C(=O)O)N2
InChIInChI=1S/C11H13NO4/c1-15-9-4-3-7-6(10(9)16-2)5-8(12-7)11(13)14/h3-4,8,12H,5H2,1-2H3,(H,13,14)/t8-/m1/s1
InChIKeyNBGPSMKORXWYNN-MRVPVSSYSA-N
XLogP1.12
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid?
The IUPAC name of (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid (CID 21344947) is (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid?
The canonical SMILES for (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid is COc1ccc2c(c1OC)C[C@H](C(=O)O)N2.
What is the InChIKey of (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid?
The InChIKey is NBGPSMKORXWYNN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-15-9-4-3-7-6(10(9)16-2)5-8(12-7)11(13)14/h3-4,8,12H,5H2,1-2H3,(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid?
(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 21344947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).