3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid

C15H18N2O3 — CID 117062276

IUPAC3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-15(2,3)16-13(18)11-9-7-5-6-8-10(9)17(4)12(11)14(19)20/h5-8H,1-4H3,(H,16,18)(H,19,20)
InChIKeyPYWJGTZVWRZOJK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.40
Rot. Bonds2

About 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid

3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid (PubChem CID 117062276) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid
PubChem CID117062276
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(=O)NC(C)(C)C)c2ccccc21
InChIInChI=1S/C15H18N2O3/c1-15(2,3)16-13(18)11-9-7-5-6-8-10(9)17(4)12(11)14(19)20/h5-8H,1-4H3,(H,16,18)(H,19,20)
InChIKeyPYWJGTZVWRZOJK-UHFFFAOYSA-N
XLogP2.40
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
2-bromo-1-methylindole-3-carboxylic acid
CID 10800903
1-methyl-N-phenyl-3-(pyrrolidine-1-carbonyl)indole-2-carboxamide
CID 170721777
5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025405
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-(2-tert-butyl-1-methylindol-3-yl)ethanone
CID 101348045
1-(1-methyl-3-phenylindol-2-yl)ethanone
CID 83919736
4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54676449
3-(cyclopropanecarbonylamino)-1-methylindole-2-carboxylic acid
CID 155961141
3-(2-amino-2-oxoethyl)-1-methylindole-2-carboxylic acid
CID 12826450
3-(3-methoxy-3-oxopropyl)-1-methylindole-2-carboxylic acid
CID 163856217

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid (CID 117062276) is 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid is Cn1c(C(=O)O)c(C(=O)NC(C)(C)C)c2ccccc21.
What is the InChIKey of 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid?
The InChIKey is PYWJGTZVWRZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2,3)16-13(18)11-9-7-5-6-8-10(9)17(4)12(11)14(19)20/h5-8H,1-4H3,(H,16,18)(H,19,20).
What are the key properties of 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid?
3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 117062276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).