5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid

C10H11NO3 — CID 89207301

IUPAC5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESCOC1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C10H11NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,7,9,11H,1H3,(H,12,13)
InChIKeyLLGFPKMGBPFYIX-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.64
Rot. Bonds2

About 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid

5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid (PubChem CID 89207301) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid
PubChem CID89207301
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESCOC1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C10H11NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,7,9,11H,1H3,(H,12,13)
InChIKeyLLGFPKMGBPFYIX-UHFFFAOYSA-N
XLogP0.64
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid (CID 89207301) is 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid is COC1=CC2C(C(=O)O)=CNC2C=C1.
What is the InChIKey of 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The InChIKey is LLGFPKMGBPFYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-14-6-2-3-9-7(4-6)8(5-11-9)10(12)13/h2-5,7,9,11H,1H3,(H,12,13).
What are the key properties of 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid?
5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid has a molecular weight of 193.20 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3a,7a-dihydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 89207301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).