2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid

C17H23NO2 — CID 106714189

IUPAC2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid
SMILESCc1ccc2c(ccn2CCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-13-6-7-15-14(12-13)8-11-18(15)10-5-4-9-17(2,3)16(19)20/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)
InChIKeyCWRHJVMBJIDLNF-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.23
Rot. Bonds6

About 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid

2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid (PubChem CID 106714189) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid
PubChem CID106714189
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid
SMILESCc1ccc2c(ccn2CCCCC(C)(C)C(=O)O)c1
InChIInChI=1S/C17H23NO2/c1-13-6-7-15-14(12-13)8-11-18(15)10-5-4-9-17(2,3)16(19)20/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20)
InChIKeyCWRHJVMBJIDLNF-UHFFFAOYSA-N
XLogP4.23
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoroindol-1-yl)-2,2-dimethylpentanoic acid
CID 65255255
5-methyl-1-(4,4,4-trifluorobutyl)indole
CID 116622885
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
2,2-dimethyl-3-(6-methylindol-1-yl)propanoic acid
CID 79629461
3-(5-methylindol-1-yl)-1-phenylpropan-1-one
CID 116691935
1-(2,2-dimethylpropyl)-5-methylindole
CID 90966063
1-(5-cyano-5-methylhexyl)indole-5-carboxylic acid
CID 106713021
2-(5-methylindol-1-yl)acetaldehyde
CID 63554780
2-(5-methylindol-1-yl)ethanamine;hydrochloride
CID 91640635
5-methyl-1-(3-methylbut-3-enyl)indole
CID 114476776
3-(5-chloroindol-1-yl)-2,2-dimethylpropanoic acid
CID 79628987
1-(2-methoxyethyl)-5-methylindole
CID 116622979

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid?
The IUPAC name of 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid (CID 106714189) is 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid is Cc1ccc2c(ccn2CCCCC(C)(C)C(=O)O)c1.
What is the InChIKey of 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid?
The InChIKey is CWRHJVMBJIDLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-6-7-15-14(12-13)8-11-18(15)10-5-4-9-17(2,3)16(19)20/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid?
2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(5-methylindol-1-yl)hexanoic acid is sourced from PubChem (CID 106714189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).