1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid

C16H21NO2S — CID 117180925

IUPAC1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
SMILESCC(C)SCc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C16H21NO2S/c1-10(2)17-14(9-20-11(3)4)7-12-5-6-13(16(18)19)8-15(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeySXXNOTILTOFWHI-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.56
Rot. Bonds5

About 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid

1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid (PubChem CID 117180925) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
PubChem CID117180925
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid
SMILESCC(C)SCc1cc2ccc(C(=O)O)cc2n1C(C)C
InChIInChI=1S/C16H21NO2S/c1-10(2)17-14(9-20-11(3)4)7-12-5-6-13(16(18)19)8-15(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)
InChIKeySXXNOTILTOFWHI-UHFFFAOYSA-N
XLogP4.56
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid?
The IUPAC name of 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid (CID 117180925) is 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid.
What is the SMILES notation for 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid?
The canonical SMILES for 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid is CC(C)SCc1cc2ccc(C(=O)O)cc2n1C(C)C.
What is the InChIKey of 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid?
The InChIKey is SXXNOTILTOFWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-10(2)17-14(9-20-11(3)4)7-12-5-6-13(16(18)19)8-15(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19).
What are the key properties of 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid?
1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid has a molecular weight of 291.42 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(propan-2-ylsulfanylmethyl)indole-6-carboxylic acid is sourced from PubChem (CID 117180925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).