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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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).