3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid

C15H18N2O3 — CID 3573688

IUPAC3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCC(C)NC(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-9(2)16-13(18)8-11-10-6-4-5-7-12(10)17-14(11)15(19)20/h4-7,9,17H,3,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOKNJIMQHECEXKD-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds5

About 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid

3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 3573688) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
PubChem CID3573688
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
SMILESCCC(C)NC(=O)Cc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C15H18N2O3/c1-3-9(2)16-13(18)8-11-10-6-4-5-7-12(10)17-14(11)15(19)20/h4-7,9,17H,3,8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyOKNJIMQHECEXKD-UHFFFAOYSA-N
XLogP2.32
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-(4-hydroxy-2-oxo-1H-quinolin-3-yl)acetamide
CID 129394583
3-[2-(4-ethylanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 4688274
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]-1H-indole-2-carboxylic acid
CID 22423402
N-(4-hydroxybutan-2-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 81042798
N-butan-2-yl-2-[2-(3-fluorophenyl)sulfanyl-1H-indol-3-yl]acetamide
CID 46379077
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[2-(butan-2-ylamino)-2-oxoethyl]-1-benzothiophene-2-carboxylic acid
CID 82364868

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 3573688) is 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid is CCC(C)NC(=O)Cc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
The InChIKey is OKNJIMQHECEXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-3-9(2)16-13(18)8-11-10-6-4-5-7-12(10)17-14(11)15(19)20/h4-7,9,17H,3,8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid?
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 3573688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).