3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid

C16H21NO2 — CID 82278709

IUPAC3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid
SMILESCc1cccc2c(C(CC(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C16H21NO2/c1-10(2)13(8-15(18)19)14-9-17(4)16-11(3)6-5-7-12(14)16/h5-7,9-10,13H,8H2,1-4H3,(H,18,19)
InChIKeyMZUSIWVFYBBGKS-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.70
Rot. Bonds4

About 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid

3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid (PubChem CID 82278709) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid
PubChem CID82278709
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid
SMILESCc1cccc2c(C(CC(=O)O)C(C)C)cn(C)c12
InChIInChI=1S/C16H21NO2/c1-10(2)13(8-15(18)19)14-9-17(4)16-11(3)6-5-7-12(14)16/h5-7,9-10,13H,8H2,1-4H3,(H,18,19)
InChIKeyMZUSIWVFYBBGKS-UHFFFAOYSA-N
XLogP3.70
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid (CID 82278709) is 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid is Cc1cccc2c(C(CC(=O)O)C(C)C)cn(C)c12.
What is the InChIKey of 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid?
The InChIKey is MZUSIWVFYBBGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-10(2)13(8-15(18)19)14-9-17(4)16-11(3)6-5-7-12(14)16/h5-7,9-10,13H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid?
3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-dimethylindol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 82278709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).