3-(1,7-dimethylindol-3-yl)butanoic acid

C14H17NO2 — CID 82278698

IUPAC3-(1,7-dimethylindol-3-yl)butanoic acid
SMILESCc1cccc2c(C(C)CC(=O)O)cn(C)c12
InChIInChI=1S/C14H17NO2/c1-9-5-4-6-11-12(8-15(3)14(9)11)10(2)7-13(16)17/h4-6,8,10H,7H2,1-3H3,(H,16,17)
InChIKeyYKPBIJRHNMHHNA-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.06
Rot. Bonds3

About 3-(1,7-dimethylindol-3-yl)butanoic acid

3-(1,7-dimethylindol-3-yl)butanoic acid (PubChem CID 82278698) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(1,7-dimethylindol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(1,7-dimethylindol-3-yl)butanoic acid
PubChem CID82278698
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(1,7-dimethylindol-3-yl)butanoic acid
SMILESCc1cccc2c(C(C)CC(=O)O)cn(C)c12
InChIInChI=1S/C14H17NO2/c1-9-5-4-6-11-12(8-15(3)14(9)11)10(2)7-13(16)17/h4-6,8,10H,7H2,1-3H3,(H,16,17)
InChIKeyYKPBIJRHNMHHNA-UHFFFAOYSA-N
XLogP3.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.06
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)butanoic acid?
The IUPAC name of 3-(1,7-dimethylindol-3-yl)butanoic acid (CID 82278698) is 3-(1,7-dimethylindol-3-yl)butanoic acid.
What is the SMILES notation for 3-(1,7-dimethylindol-3-yl)butanoic acid?
The canonical SMILES for 3-(1,7-dimethylindol-3-yl)butanoic acid is Cc1cccc2c(C(C)CC(=O)O)cn(C)c12.
What is the InChIKey of 3-(1,7-dimethylindol-3-yl)butanoic acid?
The InChIKey is YKPBIJRHNMHHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-5-4-6-11-12(8-15(3)14(9)11)10(2)7-13(16)17/h4-6,8,10H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(1,7-dimethylindol-3-yl)butanoic acid?
3-(1,7-dimethylindol-3-yl)butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.06, 3 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)butanoic acid is sourced from PubChem (CID 82278698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).