7-ethyl-3-formyl-1H-indole-5-carboxylic acid

C12H11NO3 — CID 83948058

IUPAC7-ethyl-3-formyl-1H-indole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c(C=O)c[nH]c12
InChIInChI=1S/C12H11NO3/c1-2-7-3-8(12(15)16)4-10-9(6-14)5-13-11(7)10/h3-6,13H,2H2,1H3,(H,15,16)
InChIKeyWAZXPUJIDMVGFU-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.24
Rot. Bonds3

About 7-ethyl-3-formyl-1H-indole-5-carboxylic acid

7-ethyl-3-formyl-1H-indole-5-carboxylic acid (PubChem CID 83948058) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 7-ethyl-3-formyl-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-3-formyl-1H-indole-5-carboxylic acid
PubChem CID83948058
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name7-ethyl-3-formyl-1H-indole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c(C=O)c[nH]c12
InChIInChI=1S/C12H11NO3/c1-2-7-3-8(12(15)16)4-10-9(6-14)5-13-11(7)10/h3-6,13H,2H2,1H3,(H,15,16)
InChIKeyWAZXPUJIDMVGFU-UHFFFAOYSA-N
XLogP2.24
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-formyl-1H-indole-5-carboxylic acid?
The IUPAC name of 7-ethyl-3-formyl-1H-indole-5-carboxylic acid (CID 83948058) is 7-ethyl-3-formyl-1H-indole-5-carboxylic acid.
What is the SMILES notation for 7-ethyl-3-formyl-1H-indole-5-carboxylic acid?
The canonical SMILES for 7-ethyl-3-formyl-1H-indole-5-carboxylic acid is CCc1cc(C(=O)O)cc2c(C=O)c[nH]c12.
What is the InChIKey of 7-ethyl-3-formyl-1H-indole-5-carboxylic acid?
The InChIKey is WAZXPUJIDMVGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-7-3-8(12(15)16)4-10-9(6-14)5-13-11(7)10/h3-6,13H,2H2,1H3,(H,15,16).
What are the key properties of 7-ethyl-3-formyl-1H-indole-5-carboxylic acid?
7-ethyl-3-formyl-1H-indole-5-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-formyl-1H-indole-5-carboxylic acid is sourced from PubChem (CID 83948058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).