1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid

C14H17NO4S — CID 117182128

IUPAC1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cn(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C14H17NO4S/c1-9(2)20(18,19)8-10-7-15(3)13-11(10)5-4-6-12(13)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyJONBBSBLZHCBID-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.20
Rot. Bonds4

About 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid

1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid (PubChem CID 117182128) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
PubChem CID117182128
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cn(C)c2c(C(=O)O)cccc12
InChIInChI=1S/C14H17NO4S/c1-9(2)20(18,19)8-10-7-15(3)13-11(10)5-4-6-12(13)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeyJONBBSBLZHCBID-UHFFFAOYSA-N
XLogP2.20
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-1-propan-2-yl-3-(propan-2-ylsulfonylmethyl)indole
CID 117186293
3-(propan-2-ylsulfonylmethyl)-1H-indole-7-carboxylic acid
CID 117182125
1-propan-2-yl-3-propylindole-7-carboxylic acid
CID 83945413
1-methyl-3-(2-piperazin-1-ylethyl)indole-7-carboxylic acid
CID 83947755
1-ethyl-3-(propan-2-ylsulfonylmethyl)indole-4-carboxylic acid
CID 117172113
1,3-di(propan-2-yl)indole-7-carboxylic acid
CID 83945414
3-[(3-chlorophenoxy)methyl]-1-methylindole-7-carboxylic acid
CID 117182146
1-ethyl-3-(hydroxymethyl)indole-7-carboxylic acid
CID 117182666
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178398
4-fluoro-1-methyl-3-(propan-2-ylsulfonylmethyl)indole
CID 117171230
1,2,3-trimethylindole-7-carboxylic acid
CID 83963607
1-ethyl-3-(sulfanylmethyl)indole-7-carboxylic acid
CID 117182667

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid?
The IUPAC name of 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid (CID 117182128) is 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid?
The canonical SMILES for 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid is CC(C)S(=O)(=O)Cc1cn(C)c2c(C(=O)O)cccc12.
What is the InChIKey of 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid?
The InChIKey is JONBBSBLZHCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-9(2)20(18,19)8-10-7-15(3)13-11(10)5-4-6-12(13)14(16)17/h4-7,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid?
1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(propan-2-ylsulfonylmethyl)indole-7-carboxylic acid is sourced from PubChem (CID 117182128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).