3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid

C12H15NO3 — CID 10609002

IUPAC3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
SMILESO=Cc1[nH]c2c(c1CCC(=O)O)CCCC2
InChIInChI=1S/C12H15NO3/c14-7-11-9(5-6-12(15)16)8-3-1-2-4-10(8)13-11/h7,13H,1-6H2,(H,15,16)
InChIKeyNEQWVIKNBVLVOL-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.72
Rot. Bonds4

About 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid

3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid (PubChem CID 10609002) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
PubChem CID10609002
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid
SMILESO=Cc1[nH]c2c(c1CCC(=O)O)CCCC2
InChIInChI=1S/C12H15NO3/c14-7-11-9(5-6-12(15)16)8-3-1-2-4-10(8)13-11/h7,13H,1-6H2,(H,15,16)
InChIKeyNEQWVIKNBVLVOL-UHFFFAOYSA-N
XLogP1.72
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.72
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 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid (CID 10609002) is 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid is O=Cc1[nH]c2c(c1CCC(=O)O)CCCC2.
What is the InChIKey of 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
The InChIKey is NEQWVIKNBVLVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-7-11-9(5-6-12(15)16)8-3-1-2-4-10(8)13-11/h7,13H,1-6H2,(H,15,16).
What are the key properties of 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid?
3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-4,5,6,7-tetrahydro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 10609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).