5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid

C20H19NO4 — CID 159300700

IUPAC5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cn1ccc2ccc(-c3cccc(CO)c3)cc21
InChIInChI=1S/C20H19NO4/c22-13-14-2-1-3-16(10-14)17-5-4-15-8-9-21(19(15)11-17)12-18(23)6-7-20(24)25/h1-5,8-11,22H,6-7,12-13H2,(H,24,25)
InChIKeyLBHINSYWJQYGQV-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.23
Rot. Bonds7

About 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid

5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid (PubChem CID 159300700) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid
PubChem CID159300700
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid
SMILESO=C(O)CCC(=O)Cn1ccc2ccc(-c3cccc(CO)c3)cc21
InChIInChI=1S/C20H19NO4/c22-13-14-2-1-3-16(10-14)17-5-4-15-8-9-21(19(15)11-17)12-18(23)6-7-20(24)25/h1-5,8-11,22H,6-7,12-13H2,(H,24,25)
InChIKeyLBHINSYWJQYGQV-UHFFFAOYSA-N
XLogP3.23
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid?
The IUPAC name of 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid (CID 159300700) is 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid.
What is the SMILES notation for 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid?
The canonical SMILES for 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid is O=C(O)CCC(=O)Cn1ccc2ccc(-c3cccc(CO)c3)cc21.
What is the InChIKey of 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid?
The InChIKey is LBHINSYWJQYGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-13-14-2-1-3-16(10-14)17-5-4-15-8-9-21(19(15)11-17)12-18(23)6-7-20(24)25/h1-5,8-11,22H,6-7,12-13H2,(H,24,25).
What are the key properties of 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid?
5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid has a molecular weight of 337.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-(hydroxymethyl)phenyl]indol-1-yl]-4-oxopentanoic acid is sourced from PubChem (CID 159300700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).