5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid

C16H21NO2 — CID 84637821

IUPAC5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-9(2)13-11-8-10(16(3,4)5)6-7-12(11)17-14(13)15(18)19/h6-9,17H,1-5H3,(H,18,19)
InChIKeyHTWRCMDJZNGMPC-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.29
Rot. Bonds2

About 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid

5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 84637821) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID84637821
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCC(C)c1c(C(=O)O)[nH]c2ccc(C(C)(C)C)cc12
InChIInChI=1S/C16H21NO2/c1-9(2)13-11-8-10(16(3,4)5)6-7-12(11)17-14(13)15(18)19/h6-9,17H,1-5H3,(H,18,19)
InChIKeyHTWRCMDJZNGMPC-UHFFFAOYSA-N
XLogP4.29
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid (CID 84637821) is 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid is CC(C)c1c(C(=O)O)[nH]c2ccc(C(C)(C)C)cc12.
What is the InChIKey of 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is HTWRCMDJZNGMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-9(2)13-11-8-10(16(3,4)5)6-7-12(11)17-14(13)15(18)19/h6-9,17H,1-5H3,(H,18,19).
What are the key properties of 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid?
5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84637821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).