1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid

C14H17NO4S — CID 67814566

IUPAC1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cn(C)c2c(C(=O)O)cc(S(C)(=O)=O)cc12
InChIInChI=1S/C14H17NO4S/c1-8(2)12-7-15(3)13-10(12)5-9(20(4,18)19)6-11(13)14(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyJGSJRWUNJZGJNV-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.40
Rot. Bonds3

About 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid

1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid (PubChem CID 67814566) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid
PubChem CID67814566
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid
SMILESCC(C)c1cn(C)c2c(C(=O)O)cc(S(C)(=O)=O)cc12
InChIInChI=1S/C14H17NO4S/c1-8(2)12-7-15(3)13-10(12)5-9(20(4,18)19)6-11(13)14(16)17/h5-8H,1-4H3,(H,16,17)
InChIKeyJGSJRWUNJZGJNV-UHFFFAOYSA-N
XLogP2.40
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3,7-di(propan-2-yl)indole-5-carboxylic acid
CID 83945763
6-chloro-1-methyl-3-propan-2-ylindole-5-carboxylic acid
CID 145364212
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692
1-(2-aminoethyl)-5-ethyl-3-propan-2-ylindole-7-carboxylic acid
CID 83946210
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
2,3-dimethoxy-5-methylsulfonylbenzoic acid
CID 13053688
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
CID 172654724
1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
CID 117182128
1-(benzenesulfonyl)-7-propan-2-ylindole-3-carboxylic acid
CID 59596750
1-(3-aminopropyl)-5-tert-butyl-3-propan-2-ylindole-7-carboxylic acid
CID 83945547

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid?
The IUPAC name of 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid (CID 67814566) is 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid.
What is the SMILES notation for 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid?
The canonical SMILES for 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid is CC(C)c1cn(C)c2c(C(=O)O)cc(S(C)(=O)=O)cc12.
What is the InChIKey of 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid?
The InChIKey is JGSJRWUNJZGJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-8(2)12-7-15(3)13-10(12)5-9(20(4,18)19)6-11(13)14(16)17/h5-8H,1-4H3,(H,16,17).
What are the key properties of 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid?
1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-methylsulfonyl-3-propan-2-ylindole-7-carboxylic acid is sourced from PubChem (CID 67814566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).