3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid

C15H18ClNO2 — CID 133108300

IUPAC3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C15H18ClNO2/c1-9(2)11(7-15(18)19)13-8-17(3)14-5-4-10(16)6-12(13)14/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)
InChIKeyLFKWYLJAPMVTLA-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.05
Rot. Bonds4

About 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid

3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid (PubChem CID 133108300) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid
PubChem CID133108300
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid
SMILESCC(C)C(CC(=O)O)c1cn(C)c2ccc(Cl)cc12
InChIInChI=1S/C15H18ClNO2/c1-9(2)11(7-15(18)19)13-8-17(3)14-5-4-10(16)6-12(13)14/h4-6,8-9,11H,7H2,1-3H3,(H,18,19)
InChIKeyLFKWYLJAPMVTLA-UHFFFAOYSA-N
XLogP4.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid?
The IUPAC name of 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid (CID 133108300) is 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid?
The canonical SMILES for 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid is CC(C)C(CC(=O)O)c1cn(C)c2ccc(Cl)cc12.
What is the InChIKey of 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid?
The InChIKey is LFKWYLJAPMVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-9(2)11(7-15(18)19)13-8-17(3)14-5-4-10(16)6-12(13)14/h4-6,8-9,11H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid?
3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid has a molecular weight of 279.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-methylindol-3-yl)-4-methylpentanoic acid is sourced from PubChem (CID 133108300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).