2-(3-formyl-1H-indol-2-yl)butanoic acid

C13H13NO3 — CID 139949570

IUPAC2-(3-formyl-1H-indol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C13H13NO3/c1-2-8(13(16)17)12-10(7-15)9-5-3-4-6-11(9)14-12/h3-8,14H,2H2,1H3,(H,16,17)
InChIKeyAYQMJPWOCMDJLR-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.56
Rot. Bonds4

About 2-(3-formyl-1H-indol-2-yl)butanoic acid

2-(3-formyl-1H-indol-2-yl)butanoic acid (PubChem CID 139949570) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(3-formyl-1H-indol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-formyl-1H-indol-2-yl)butanoic acid
PubChem CID139949570
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(3-formyl-1H-indol-2-yl)butanoic acid
SMILESCCC(C(=O)O)c1[nH]c2ccccc2c1C=O
InChIInChI=1S/C13H13NO3/c1-2-8(13(16)17)12-10(7-15)9-5-3-4-6-11(9)14-12/h3-8,14H,2H2,1H3,(H,16,17)
InChIKeyAYQMJPWOCMDJLR-UHFFFAOYSA-N
XLogP2.56
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
ethyl 3-formyl-2-propan-2-yl-1H-indole-6-carboxylate
CID 59762423
9H-carbazole;propanoic acid
CID 68841226
ethane;methyl 3-formyl-1H-indole-2-carboxylate
CID 143494583
2-[1-(4-methylpiperazin-1-yl)propyl]-1H-indole-3-carboxylic acid
CID 70042094
2-[5-(1-carboxypropyl)-1H-pyrrol-2-yl]butanoic acid
CID 91307297
9H-carbazole;propane-1,1-diol
CID 19846299
2-propan-2-yl-1H-indole-3-carboxylic acid
CID 84671443
2-(1-aminopropyl)-1H-indol-3-ol
CID 130002509
2-(2-propan-2-yl-1H-indol-3-yl)acetic acid
CID 70573715
3-[(E)-but-1-enyl]-2-propan-2-yl-1H-indole
CID 102241290
(3-ethenyl-1H-indol-2-yl)-phenylmethanone
CID 102499335

Frequently Asked Questions

What is the IUPAC name of 2-(3-formyl-1H-indol-2-yl)butanoic acid?
The IUPAC name of 2-(3-formyl-1H-indol-2-yl)butanoic acid (CID 139949570) is 2-(3-formyl-1H-indol-2-yl)butanoic acid.
What is the SMILES notation for 2-(3-formyl-1H-indol-2-yl)butanoic acid?
The canonical SMILES for 2-(3-formyl-1H-indol-2-yl)butanoic acid is CCC(C(=O)O)c1[nH]c2ccccc2c1C=O.
What is the InChIKey of 2-(3-formyl-1H-indol-2-yl)butanoic acid?
The InChIKey is AYQMJPWOCMDJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-8(13(16)17)12-10(7-15)9-5-3-4-6-11(9)14-12/h3-8,14H,2H2,1H3,(H,16,17).
What are the key properties of 2-(3-formyl-1H-indol-2-yl)butanoic acid?
2-(3-formyl-1H-indol-2-yl)butanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formyl-1H-indol-2-yl)butanoic acid is sourced from PubChem (CID 139949570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).