6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane

C26H39NO2 — CID 142426033

IUPAC6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1.CCC
InChIInChI=1S/C19H19NO2.C3H8.2C2H6/c1-19(2,3)15-8-6-12(7-9-15)13-4-5-14-11-17(18(21)22)20-16(14)10-13;1-3-2;2*1-2/h4-11,20H,1-3H3,(H,21,22);3H2,1-2H3;2*1-2H3
InChIKeyHHODDKPDTBVMOU-UHFFFAOYSA-N
MW397.60 g/mol
LogP8.30
Rot. Bonds2

About 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane

6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane (PubChem CID 142426033) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
PubChem CID142426033
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Name6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane
SMILESCC.CC.CC(C)(C)c1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1.CCC
InChIInChI=1S/C19H19NO2.C3H8.2C2H6/c1-19(2,3)15-8-6-12(7-9-15)13-4-5-14-11-17(18(21)22)20-16(14)10-13;1-3-2;2*1-2/h4-11,20H,1-3H3,(H,21,22);3H2,1-2H3;2*1-2H3
InChIKeyHHODDKPDTBVMOU-UHFFFAOYSA-N
XLogP8.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane?
The IUPAC name of 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane (CID 142426033) is 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane.
What is the SMILES notation for 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane?
The canonical SMILES for 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane is CC.CC.CC(C)(C)c1ccc(-c2ccc3cc(C(=O)O)[nH]c3c2)cc1.CCC.
What is the InChIKey of 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane?
The InChIKey is HHODDKPDTBVMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2.C3H8.2C2H6/c1-19(2,3)15-8-6-12(7-9-15)13-4-5-14-11-17(18(21)22)20-16(14)10-13;1-3-2;2*1-2/h4-11,20H,1-3H3,(H,21,22);3H2,1-2H3;2*1-2H3.
What are the key properties of 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane?
6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane has a molecular weight of 397.60 g/mol, XLogP of 8.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-1H-indole-2-carboxylic acid;ethane;propane is sourced from PubChem (CID 142426033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).