4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid

C15H19NO3 — CID 58120304

IUPAC4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cc(CO)ccc2n1C
InChIInChI=1S/C15H19NO3/c1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyGYXFSQGFSFAVSU-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.39
Rot. Bonds5

About 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid

4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid (PubChem CID 58120304) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
PubChem CID58120304
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid
SMILESCc1c(CCCC(=O)O)c2cc(CO)ccc2n1C
InChIInChI=1S/C15H19NO3/c1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19)
InChIKeyGYXFSQGFSFAVSU-UHFFFAOYSA-N
XLogP2.39
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.39
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 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid?
The IUPAC name of 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid (CID 58120304) is 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid?
The canonical SMILES for 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid is Cc1c(CCCC(=O)O)c2cc(CO)ccc2n1C.
What is the InChIKey of 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid?
The InChIKey is GYXFSQGFSFAVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10-12(4-3-5-15(18)19)13-8-11(9-17)6-7-14(13)16(10)2/h6-8,17H,3-5,9H2,1-2H3,(H,18,19).
What are the key properties of 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid?
4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)-1,2-dimethylindol-3-yl]butanoic acid is sourced from PubChem (CID 58120304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).