2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid

C11H13NO2 — CID 112712571

IUPAC2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid
SMILESCC1=CC2C=C(CC(=O)O)C=CC2N1
InChIInChI=1S/C11H13NO2/c1-7-4-9-5-8(6-11(13)14)2-3-10(9)12-7/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKeyJLJXHTRHSWOEAX-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.45
Rot. Bonds2

About 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid

2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid (PubChem CID 112712571) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid
PubChem CID112712571
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid
SMILESCC1=CC2C=C(CC(=O)O)C=CC2N1
InChIInChI=1S/C11H13NO2/c1-7-4-9-5-8(6-11(13)14)2-3-10(9)12-7/h2-5,9-10,12H,6H2,1H3,(H,13,14)
InChIKeyJLJXHTRHSWOEAX-UHFFFAOYSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid?
The IUPAC name of 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid (CID 112712571) is 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid is CC1=CC2C=C(CC(=O)O)C=CC2N1.
What is the InChIKey of 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid?
The InChIKey is JLJXHTRHSWOEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-7-4-9-5-8(6-11(13)14)2-3-10(9)12-7/h2-5,9-10,12H,6H2,1H3,(H,13,14).
What are the key properties of 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid?
2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid has a molecular weight of 191.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3a,7a-dihydro-1H-indol-5-yl)acetic acid is sourced from PubChem (CID 112712571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).