3-(4-methylindol-1-yl)propanoic acid

C12H13NO2 — CID 43163535

IUPAC3-(4-methylindol-1-yl)propanoic acid
SMILESCc1cccc2c1ccn2CCC(=O)O
InChIInChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyPASGHKFXXDYQMZ-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.42
Rot. Bonds3

About 3-(4-methylindol-1-yl)propanoic acid

3-(4-methylindol-1-yl)propanoic acid (PubChem CID 43163535) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(4-methylindol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylindol-1-yl)propanoic acid
PubChem CID43163535
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(4-methylindol-1-yl)propanoic acid
SMILESCc1cccc2c1ccn2CCC(=O)O
InChIInChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15)
InChIKeyPASGHKFXXDYQMZ-UHFFFAOYSA-N
XLogP2.42
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylindol-1-yl)propanoic acid?
The IUPAC name of 3-(4-methylindol-1-yl)propanoic acid (CID 43163535) is 3-(4-methylindol-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methylindol-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methylindol-1-yl)propanoic acid is Cc1cccc2c1ccn2CCC(=O)O.
What is the InChIKey of 3-(4-methylindol-1-yl)propanoic acid?
The InChIKey is PASGHKFXXDYQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-3-2-4-11-10(9)5-7-13(11)8-6-12(14)15/h2-5,7H,6,8H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylindol-1-yl)propanoic acid?
3-(4-methylindol-1-yl)propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylindol-1-yl)propanoic acid is sourced from PubChem (CID 43163535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).