3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid

C13H17NO2 — CID 117199439

IUPAC3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CNc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO2/c1-13(2,12(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyUKPPECGNBLWEGD-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.70
Rot. Bonds3

About 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid

3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117199439) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117199439
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CNc2ccccc21)C(=O)O
InChIInChI=1S/C13H17NO2/c1-13(2,12(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16)
InChIKeyUKPPECGNBLWEGD-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid
CID 117202167
3-(2-methyl-2-nitrosopropyl)-2,3-dihydro-1H-indole
CID 166944307
(3R)-3-ethyl-2,3-dihydro-1H-indole
CID 92797412
[(1S)-1-carboxy-2-(2,3-dihydro-1H-indol-3-yl)ethyl]azanium
CID 162469017
(2R)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103927350
(2S)-2-[[2-(2,3-dihydro-1H-indol-3-yl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 80572442
tert-butyl N-[2-[(3S)-2,3-dihydro-1H-indol-3-yl]ethyl]carbamate
CID 40546938
ethyl 3-(2,3-dihydro-1H-indol-3-yl)propanoate
CID 70913003
2-amino-N-tert-butyl-3-(2,3-dihydro-1H-indol-3-yl)propanamide
CID 59768558
(Z)-5-(2,3-dihydro-1H-indol-3-yl)-3-phenylpent-2-enoic acid
CID 70895655
3-(methylsulfonylmethyl)-2,3-dihydro-1H-indole
CID 115104033
3-ethyl-2,3-dihydro-1H-indole;fluorobenzene
CID 174405299

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid (CID 117199439) is 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid is CC(C)(CC1CNc2ccccc21)C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is UKPPECGNBLWEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,12(15)16)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,9,14H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid?
3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-indol-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117199439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).