4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid

C13H17NO2 — CID 84786777

IUPAC4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1cccc2c1CC(C(=O)O)N2
InChIInChI=1S/C13H17NO2/c1-13(2,3)9-5-4-6-10-8(9)7-11(14-10)12(15)16/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyZZRROJDWTLWSTB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.41
Rot. Bonds1

About 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid

4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid (PubChem CID 84786777) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid
PubChem CID84786777
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1cccc2c1CC(C(=O)O)N2
InChIInChI=1S/C13H17NO2/c1-13(2,3)9-5-4-6-10-8(9)7-11(14-10)12(15)16/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyZZRROJDWTLWSTB-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(trifluoromethyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 117198099
(2S)-4-methyl-2,3-dihydro-1H-indole-2-carboxylic acid
CID 124706559
4-methyl-2,3-dihydro-1H-indole-2-carboxylic acid;hydrochloride
CID 127264904
(2R)-4-amino-2,3-dihydro-1H-indole-2-carboxylic acid
CID 130664684
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
(2S)-5-amino-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 131146204
(2S)-5-chloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 130615096
acetic acid;acetyl acetate;2-methyl-4-(trifluoromethyl)-2,3-dihydro-1H-indole
CID 90984715
5-methyl-2-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 22639040
methyl 4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydro-1H-indole-2-carboxylate
CID 167736298
2-methyl-2,3-dihydro-1H-indole-4-carboxylic acid
CID 117202955
argon;1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 158312958

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid?
The IUPAC name of 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid (CID 84786777) is 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid is CC(C)(C)c1cccc2c1CC(C(=O)O)N2.
What is the InChIKey of 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid?
The InChIKey is ZZRROJDWTLWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)9-5-4-6-10-8(9)7-11(14-10)12(15)16/h4-6,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid?
4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,3-dihydro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84786777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).