3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid

C17H22N2O2 — CID 79690011

IUPAC3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
SMILESCCCC1CN(C(Cc2c[nH]c3ccccc23)C(=O)O)C1
InChIInChI=1S/C17H22N2O2/c1-2-5-12-10-19(11-12)16(17(20)21)8-13-9-18-15-7-4-3-6-14(13)15/h3-4,6-7,9,12,16,18H,2,5,8,10-11H2,1H3,(H,20,21)
InChIKeySOHDDEDVVCQBPK-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.90
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid

3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid (PubChem CID 79690011) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
PubChem CID79690011
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid
SMILESCCCC1CN(C(Cc2c[nH]c3ccccc23)C(=O)O)C1
InChIInChI=1S/C17H22N2O2/c1-2-5-12-10-19(11-12)16(17(20)21)8-13-9-18-15-7-4-3-6-14(13)15/h3-4,6-7,9,12,16,18H,2,5,8,10-11H2,1H3,(H,20,21)
InChIKeySOHDDEDVVCQBPK-UHFFFAOYSA-N
XLogP2.90
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-azaspiro[3.3]heptan-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 79690006
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
2-amino-3-(1H-indol-3-yl)propanoic acid;tetrabutylphosphanium
CID 174977427
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
2-(1,3-dioxo-5,6-dihydroisoindol-2-yl)-3-(1H-indol-3-yl)propanoic acid
CID 57369710
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid (CID 79690011) is 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid is CCCC1CN(C(Cc2c[nH]c3ccccc23)C(=O)O)C1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid?
The InChIKey is SOHDDEDVVCQBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-5-12-10-19(11-12)16(17(20)21)8-13-9-18-15-7-4-3-6-14(13)15/h3-4,6-7,9,12,16,18H,2,5,8,10-11H2,1H3,(H,20,21).
What are the key properties of 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid?
3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid has a molecular weight of 286.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-(3-propylazetidin-1-yl)propanoic acid is sourced from PubChem (CID 79690011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).