3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid

C16H19NO2 — CID 126583717

IUPAC3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2cccc(C3CC3)c2n1C
InChIInChI=1S/C16H19NO2/c1-10-12(8-9-15(18)19)14-5-3-4-13(11-6-7-11)16(14)17(10)2/h3-5,11H,6-9H2,1-2H3,(H,18,19)
InChIKeyBKVKHKRDXYRCKR-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.38
Rot. Bonds4

About 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid

3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid (PubChem CID 126583717) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
PubChem CID126583717
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c2cccc(C3CC3)c2n1C
InChIInChI=1S/C16H19NO2/c1-10-12(8-9-15(18)19)14-5-3-4-13(11-6-7-11)16(14)17(10)2/h3-5,11H,6-9H2,1-2H3,(H,18,19)
InChIKeyBKVKHKRDXYRCKR-UHFFFAOYSA-N
XLogP3.38
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid?
The IUPAC name of 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid (CID 126583717) is 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid.
What is the SMILES notation for 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid?
The canonical SMILES for 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid is Cc1c(CCC(=O)O)c2cccc(C3CC3)c2n1C.
What is the InChIKey of 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid?
The InChIKey is BKVKHKRDXYRCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-12(8-9-15(18)19)14-5-3-4-13(11-6-7-11)16(14)17(10)2/h3-5,11H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid?
3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid has a molecular weight of 257.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclopropyl-1,2-dimethylindol-3-yl)propanoic acid is sourced from PubChem (CID 126583717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).