2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

C12H17NO2 — CID 82395619

IUPAC2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
SMILESCC(C)c1[nH]c2c(c1C(=O)O)CCCC2
InChIInChI=1S/C12H17NO2/c1-7(2)11-10(12(14)15)8-5-3-4-6-9(8)13-11/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyUTKALTVJWFTBCT-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.72
Rot. Bonds2

About 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid

2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid (PubChem CID 82395619) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
PubChem CID82395619
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
SMILESCC(C)c1[nH]c2c(c1C(=O)O)CCCC2
InChIInChI=1S/C12H17NO2/c1-7(2)11-10(12(14)15)8-5-3-4-6-9(8)13-11/h7,13H,3-6H2,1-2H3,(H,14,15)
InChIKeyUTKALTVJWFTBCT-UHFFFAOYSA-N
XLogP2.72
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid (CID 82395619) is 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid is CC(C)c1[nH]c2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
The InChIKey is UTKALTVJWFTBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-7(2)11-10(12(14)15)8-5-3-4-6-9(8)13-11/h7,13H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid?
2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 82395619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).