4-(7-methoxyindol-1-yl)-4-oxobutanoic acid

C13H13NO4 — CID 83971073

IUPAC4-(7-methoxyindol-1-yl)-4-oxobutanoic acid
SMILESCOc1cccc2ccn(C(=O)CCC(=O)O)c12
InChIInChI=1S/C13H13NO4/c1-18-10-4-2-3-9-7-8-14(13(9)10)11(15)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyBWNXVMWJIRPGTG-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.15
Rot. Bonds4

About 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid

4-(7-methoxyindol-1-yl)-4-oxobutanoic acid (PubChem CID 83971073) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(7-methoxyindol-1-yl)-4-oxobutanoic acid
PubChem CID83971073
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name4-(7-methoxyindol-1-yl)-4-oxobutanoic acid
SMILESCOc1cccc2ccn(C(=O)CCC(=O)O)c12
InChIInChI=1S/C13H13NO4/c1-18-10-4-2-3-9-7-8-14(13(9)10)11(15)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyBWNXVMWJIRPGTG-UHFFFAOYSA-N
XLogP2.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-fluoroindol-1-yl)-4-oxobutanoic acid
CID 83971079
(E)-but-2-enedioic acid;2-(7-methoxyindol-1-yl)-N,N-dimethylethanamine
CID 155527381
3-(7-methoxy-2,3-dimethylindol-1-yl)propanoic acid
CID 82498482
2-(7-methoxyindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 39331953
2-(7-methoxyindol-1-yl)-N-(1-phenylethyl)acetamide
CID 42653944
2-[3-(7-methoxyindol-1-yl)propanoylamino]-3-methylpentanoic acid
CID 75269590
2-(2-chloro-7-methoxybenzimidazol-1-yl)acetic acid
CID 84800608
N-(2-methoxyethyl)-2-(7-methoxyindol-1-yl)acetamide
CID 39315359
7-ethylindole-1-carboxylic acid
CID 22338112
2-(8-methoxy-2-oxoquinolin-1-yl)butanoic acid
CID 67540357
3-(8-methoxy-1-methyl-2,4-dioxoquinazolin-3-yl)propanoic acid
CID 117263418
2-(7-methoxyindol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 39348357

Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid (CID 83971073) is 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid is COc1cccc2ccn(C(=O)CCC(=O)O)c12.
What is the InChIKey of 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid?
The InChIKey is BWNXVMWJIRPGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-18-10-4-2-3-9-7-8-14(13(9)10)11(15)5-6-12(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid?
4-(7-methoxyindol-1-yl)-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxyindol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 83971073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).