3-(2,3,3-trimethylindol-5-yl)propanoic acid

C14H17NO2 — CID 45497368

IUPAC3-(2,3,3-trimethylindol-5-yl)propanoic acid
SMILESCC1=Nc2ccc(CCC(=O)O)cc2C1(C)C
InChIInChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyQIMIOCZMNPBLPO-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.09
Rot. Bonds3

About 3-(2,3,3-trimethylindol-5-yl)propanoic acid

3-(2,3,3-trimethylindol-5-yl)propanoic acid (PubChem CID 45497368) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-(2,3,3-trimethylindol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3,3-trimethylindol-5-yl)propanoic acid
PubChem CID45497368
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-(2,3,3-trimethylindol-5-yl)propanoic acid
SMILESCC1=Nc2ccc(CCC(=O)O)cc2C1(C)C
InChIInChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17)
InChIKeyQIMIOCZMNPBLPO-UHFFFAOYSA-N
XLogP3.09
TPSA49.66 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 ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,3-Trimethyl-3H-indole-5-carboxylic acid
CID 3019696
3-(4-Aminophenyl)-3-methylbutanoic acid
CID 33698515
Dyd-xjs-1
CID 5032155
1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium bromide
CID 15508742
(3H-Indol-3-yl)acetic acid
CID 15796511
3,4-Dihydroquinoline-2-carboxylic acid
CID 54295700
3h-Indoleacetic acid
CID 58996368
6-(4,5,6,7-tetrafluoro-2,3-dimethyl-3H-indol-3-yl)hexanoic acid
CID 11999389
2-[3-Ethyl-2-methyl-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 20561373
2-(3-Ethyl-5-fluoro-2-methylindol-3-yl)acetic acid
CID 20561381
4,6-Bis(trifluoromethyl)-2,3-dimethyl-3-(5-carboxypentyl)-3H-indole
CID 59422440
6-(4-trifluoromethyl-6-fluoro-2,3-dimethyl-3H-indol-3-yl)hexanoic acid
CID 59422476

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylindol-5-yl)propanoic acid?
The IUPAC name of 3-(2,3,3-trimethylindol-5-yl)propanoic acid (CID 45497368) is 3-(2,3,3-trimethylindol-5-yl)propanoic acid.
What is the SMILES notation for 3-(2,3,3-trimethylindol-5-yl)propanoic acid?
The canonical SMILES for 3-(2,3,3-trimethylindol-5-yl)propanoic acid is CC1=Nc2ccc(CCC(=O)O)cc2C1(C)C.
What is the InChIKey of 3-(2,3,3-trimethylindol-5-yl)propanoic acid?
The InChIKey is QIMIOCZMNPBLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-14(2,3)11-8-10(5-7-13(16)17)4-6-12(11)15-9/h4,6,8H,5,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,3,3-trimethylindol-5-yl)propanoic acid?
3-(2,3,3-trimethylindol-5-yl)propanoic acid has a molecular weight of 231.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylindol-5-yl)propanoic acid is sourced from PubChem (CID 45497368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).