3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide

C13H16N2O2 — CID 21386771

IUPAC3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide
SMILESCc1c(CO)n(CCC(N)=O)c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9-10-4-2-3-5-11(10)15(12(9)8-16)7-6-13(14)17/h2-5,16H,6-8H2,1H3,(H2,14,17)
InChIKeyCCSJZVRUGNSTJM-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.32
Rot. Bonds4

About 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide

3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide (PubChem CID 21386771) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide
PubChem CID21386771
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide
SMILESCc1c(CO)n(CCC(N)=O)c2ccccc12
InChIInChI=1S/C13H16N2O2/c1-9-10-4-2-3-5-11(10)15(12(9)8-16)7-6-13(14)17/h2-5,16H,6-8H2,1H3,(H2,14,17)
InChIKeyCCSJZVRUGNSTJM-UHFFFAOYSA-N
XLogP1.32
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide?
The IUPAC name of 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide (CID 21386771) is 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide?
The canonical SMILES for 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide is Cc1c(CO)n(CCC(N)=O)c2ccccc12.
What is the InChIKey of 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide?
The InChIKey is CCSJZVRUGNSTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-10-4-2-3-5-11(10)15(12(9)8-16)7-6-13(14)17/h2-5,16H,6-8H2,1H3,(H2,14,17).
What are the key properties of 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide?
3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide has a molecular weight of 232.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)-3-methylindol-1-yl]propanamide is sourced from PubChem (CID 21386771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).