3-(3,3-dimethylindol-2-yl)propanoic acid

C13H15NO2 — CID 142727423

IUPAC3-(3,3-dimethylindol-2-yl)propanoic acid
SMILESCC1(C)C(CCC(=O)O)=Nc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(2)9-5-3-4-6-10(9)14-11(13)7-8-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyXRVYCCXUPFXFES-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.92
Rot. Bonds3

About 3-(3,3-dimethylindol-2-yl)propanoic acid

3-(3,3-dimethylindol-2-yl)propanoic acid (PubChem CID 142727423) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(3,3-dimethylindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylindol-2-yl)propanoic acid
PubChem CID142727423
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(3,3-dimethylindol-2-yl)propanoic acid
SMILESCC1(C)C(CCC(=O)O)=Nc2ccccc21
InChIInChI=1S/C13H15NO2/c1-13(2)9-5-3-4-6-10(9)14-11(13)7-8-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyXRVYCCXUPFXFES-UHFFFAOYSA-N
XLogP2.92
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-dimethylindol-2-yl)-1-pyridin-4-ylethanone
CID 4214693
4-(2,3-dimethylindol-3-yl)butanoic acid
CID 59360624
1-(3,3-dimethylindol-2-yl)ethanone
CID 2752622
bis(2,3,3-trimethylindole);dihydrobromide
CID 175169971
6-[(2E)-2-[(E)-3-(3,3-dimethylindol-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 134426243
4-(3-methylindol-3-yl)butanoic acid
CID 176812630
methyl 2-ethyl-3-methylindole-3-carboxylate
CID 2752617
3,3-dimethyl-2-phenylindole;ethane
CID 90996712
(E)-2-(3,3-dimethylindol-2-yl)-3-hydroxyprop-2-enal
CID 139068970
3,4-dihydroxycyclobut-3-ene-1,2-dione;2-[(1E)-1-(3,3-dimethyl-1H-indol-2-ylidene)propyl]-4-[1-(3,3-dimethylindol-2-yl)propylidene]-3-hydroxycyclobut-2-en-1-one;3,3-dimethyl-2-propylindole
CID 159155314
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[2-(1-hydroxycyclopropyl)phenyl]propanoic acid
CID 117114834

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylindol-2-yl)propanoic acid?
The IUPAC name of 3-(3,3-dimethylindol-2-yl)propanoic acid (CID 142727423) is 3-(3,3-dimethylindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(3,3-dimethylindol-2-yl)propanoic acid?
The canonical SMILES for 3-(3,3-dimethylindol-2-yl)propanoic acid is CC1(C)C(CCC(=O)O)=Nc2ccccc21.
What is the InChIKey of 3-(3,3-dimethylindol-2-yl)propanoic acid?
The InChIKey is XRVYCCXUPFXFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2)9-5-3-4-6-10(9)14-11(13)7-8-12(15)16/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3,3-dimethylindol-2-yl)propanoic acid?
3-(3,3-dimethylindol-2-yl)propanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylindol-2-yl)propanoic acid is sourced from PubChem (CID 142727423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).