3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid

C14H19NO2 — CID 115114845

IUPAC3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid
SMILESCCN1CCc2cc(C(C)CC(=O)O)ccc21
InChIInChI=1S/C14H19NO2/c1-3-15-7-6-12-9-11(4-5-13(12)15)10(2)8-14(16)17/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyDEGWZNQYVKBPRF-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.65
Rot. Bonds4

About 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid

3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid (PubChem CID 115114845) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid
PubChem CID115114845
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid
SMILESCCN1CCc2cc(C(C)CC(=O)O)ccc21
InChIInChI=1S/C14H19NO2/c1-3-15-7-6-12-9-11(4-5-13(12)15)10(2)8-14(16)17/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,17)
InChIKeyDEGWZNQYVKBPRF-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-(1-ethyl-2,3-dihydroindol-5-yl)acetic acid
CID 66512358
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
3-(5-acetyl-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
CID 82316589
2-(1-propyl-2,3-dihydroindol-5-yl)propanediamide
CID 22711549
2-[1-(cyclopropylmethyl)-2,3-dihydroindol-5-yl]propanoic acid
CID 115106001
2-[1-(cyclopropylmethyl)-2,3-dihydroindol-5-yl]propan-1-ol
CID 117118731
3-(3,4-dihydro-1H-isochromen-6-yl)butanoic acid
CID 82616230
N-ethyl-2-[5-[1-(ethylamino)ethyl]-2,3-dihydroindol-1-yl]acetamide
CID 102661757
methyl 2-amino-3-(1-ethyl-2,3-dihydroindol-5-yl)propanoate
CID 170884528
N-methyl-2-[5-[1-(methylamino)ethyl]-2,3-dihydroindol-1-yl]acetamide
CID 102661706
4-(1-acetyl-2,3-dihydroindol-5-yl)-4-hydroxy-3-(methylamino)butanoic acid
CID 82348568
3-[5-[1-(methylamino)ethyl]-2,3-dihydroindol-1-yl]-N-propan-2-ylpropanamide
CID 102661646

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid?
The IUPAC name of 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid (CID 115114845) is 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid.
What is the SMILES notation for 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid?
The canonical SMILES for 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid is CCN1CCc2cc(C(C)CC(=O)O)ccc21.
What is the InChIKey of 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid?
The InChIKey is DEGWZNQYVKBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-15-7-6-12-9-11(4-5-13(12)15)10(2)8-14(16)17/h4-5,9-10H,3,6-8H2,1-2H3,(H,16,17).
What are the key properties of 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid?
3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-2,3-dihydroindol-5-yl)butanoic acid is sourced from PubChem (CID 115114845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).