4-(1H-indol-5-ylamino)-4-oxobutanoic acid

C12H12N2O3 — CID 54867490

IUPAC4-(1H-indol-5-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O3/c15-11(3-4-12(16)17)14-9-1-2-10-8(7-9)5-6-13-10/h1-2,5-7,13H,3-4H2,(H,14,15)(H,16,17)
InChIKeyCBXJCONTIBFTJO-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.97
Rot. Bonds4

About 4-(1H-indol-5-ylamino)-4-oxobutanoic acid

4-(1H-indol-5-ylamino)-4-oxobutanoic acid (PubChem CID 54867490) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-(1H-indol-5-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-indol-5-ylamino)-4-oxobutanoic acid
PubChem CID54867490
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-(1H-indol-5-ylamino)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C12H12N2O3/c15-11(3-4-12(16)17)14-9-1-2-10-8(7-9)5-6-13-10/h1-2,5-7,13H,3-4H2,(H,14,15)(H,16,17)
InChIKeyCBXJCONTIBFTJO-UHFFFAOYSA-N
XLogP1.97
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N'-(3-carbamoylphenyl)-N-(1H-indol-5-yl)butanediamide
CID 59103523
N-(1H-indol-5-yl)-3-oxo-3-phenylpropanamide
CID 110473206
4-(1H-indol-5-ylamino)butanoic acid
CID 82539531
N-(1H-indol-5-yl)-4-(propan-2-ylamino)butanamide
CID 61249519
2-(4-hydroxyphenyl)-N-(1H-indol-5-yl)acetamide
CID 110472843
1-[2-(1H-indol-5-ylamino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60941797
N-(1H-indol-5-yl)-2-(oxetan-3-yl)acetamide
CID 112526005
3-hydroxy-N-(1H-indol-5-yl)-3-phenylbutanamide
CID 110024564
2-(1-aminocyclopentyl)-N-(1H-indol-5-yl)acetamide
CID 64679206
N-(1H-indol-5-yl)-6-(pyrimidin-2-ylamino)hexanamide
CID 71707606
N-(1H-indol-5-yl)-3-(3-methoxyphenyl)propanamide
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2-(1H-indol-5-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974701

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-5-ylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(1H-indol-5-ylamino)-4-oxobutanoic acid (CID 54867490) is 4-(1H-indol-5-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-indol-5-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-indol-5-ylamino)-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc2[nH]ccc2c1.
What is the InChIKey of 4-(1H-indol-5-ylamino)-4-oxobutanoic acid?
The InChIKey is CBXJCONTIBFTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c15-11(3-4-12(16)17)14-9-1-2-10-8(7-9)5-6-13-10/h1-2,5-7,13H,3-4H2,(H,14,15)(H,16,17).
What are the key properties of 4-(1H-indol-5-ylamino)-4-oxobutanoic acid?
4-(1H-indol-5-ylamino)-4-oxobutanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-5-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 54867490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).