4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid

C14H17NO2 — CID 82390563

IUPAC4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
SMILESCc1cc(C)c2c(CCCC(=O)O)c[nH]c2c1
InChIInChI=1S/C14H17NO2/c1-9-6-10(2)14-11(4-3-5-13(16)17)8-15-12(14)7-9/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyHMYQMGOQFNWSDB-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.19
Rot. Bonds4

About 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid

4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid (PubChem CID 82390563) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
PubChem CID82390563
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid
SMILESCc1cc(C)c2c(CCCC(=O)O)c[nH]c2c1
InChIInChI=1S/C14H17NO2/c1-9-6-10(2)14-11(4-3-5-13(16)17)8-15-12(14)7-9/h6-8,15H,3-5H2,1-2H3,(H,16,17)
InChIKeyHMYQMGOQFNWSDB-UHFFFAOYSA-N
XLogP3.19
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
N-[2-(4,6-dimethyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine
CID 82497754
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
2-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 67337571
6-(3,5-dimethyl-2-sulfophenyl)hexanoic acid
CID 19377122
4-(1,2,4,6-tetramethylindol-3-yl)butanoic acid
CID 82500354
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
18-(5-bromo-4-chloro-1H-indol-3-yl)octadecanoic acid
CID 150939614
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
CID 82320101
5-(4,6,7-trimethyl-1H-indol-3-yl)pent-1-en-2-ol
CID 70351108
N,4,6-trimethyl-1H-indole-3-carboxamide
CID 118475596

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid (CID 82390563) is 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid is Cc1cc(C)c2c(CCCC(=O)O)c[nH]c2c1.
What is the InChIKey of 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid?
The InChIKey is HMYQMGOQFNWSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-6-10(2)14-11(4-3-5-13(16)17)8-15-12(14)7-9/h6-8,15H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid?
4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 82390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).