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

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Related Compounds

1-propan-2-yl-2-[(propan-2-ylamino)methyl]indole-6-carboxylic acid
CID 117180923
2-(ethylsulfonylmethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 117180896
2-[(cyclopropylamino)methyl]-1-propan-2-ylindole-6-carboxylic acid
CID 117180869
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
1-propan-2-yl-2-(propan-2-yloxymethyl)indole-5-carboxylic acid
CID 117177475
3-(6-hydroxy-1-propan-2-ylindol-2-yl)-2,2-dimethylpropanoic acid
CID 117196091
1-ethyl-2-(propan-2-yloxymethyl)indole-6-carboxylic acid
CID 117180916
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
methyl 1,2-di(propan-2-yl)indole-6-carboxylate
CID 164731183
1-(6-hydroxy-1-propan-2-ylindol-2-yl)propan-2-one
CID 117196062
1-[1-propan-2-yl-6-(trifluoromethyl)indol-2-yl]propan-2-one
CID 117195786
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287

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).