3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid

C20H29NO2S — CID 19914713

IUPAC3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc2[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1
InChIInChI=1S/C20H29NO2S/c1-12(2)13-8-9-15-14(10-13)17(24-19(3,4)5)16(21-15)11-20(6,7)18(22)23/h8-10,12,21H,11H2,1-7H3,(H,22,23)
InChIKeyNKZRUZUSLYDMTQ-UHFFFAOYSA-N
MW347.52 g/mol
LogP5.84
Rot. Bonds5

About 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid

3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid (PubChem CID 19914713) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid
PubChem CID19914713
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)c1ccc2[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1
InChIInChI=1S/C20H29NO2S/c1-12(2)13-8-9-15-14(10-13)17(24-19(3,4)5)16(21-15)11-20(6,7)18(22)23/h8-10,12,21H,11H2,1-7H3,(H,22,23)
InChIKeyNKZRUZUSLYDMTQ-UHFFFAOYSA-N
XLogP5.84
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.52
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid (CID 19914713) is 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid is CC(C)c1ccc2[nH]c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c2c1.
What is the InChIKey of 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
The InChIKey is NKZRUZUSLYDMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-12(2)13-8-9-15-14(10-13)17(24-19(3,4)5)16(21-15)11-20(6,7)18(22)23/h8-10,12,21H,11H2,1-7H3,(H,22,23).
What are the key properties of 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid?
3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid has a molecular weight of 347.52 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfanyl-5-propan-2-yl-1H-indol-2-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 19914713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).