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

C13H14N2O2 — CID 174322974

IUPAC2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
SMILESC/C=N/C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,7H2,1H3,(H,16,17)/b14-2+
InChIKeyCYWRTDNRAMQPHU-JLZUIIAYSA-N
MW230.27 g/mol
LogP2.25
Rot. Bonds4

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

2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 174322974) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID174322974
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
SMILESC/C=N/C(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H14N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,7H2,1H3,(H,16,17)/b14-2+
InChIKeyCYWRTDNRAMQPHU-JLZUIIAYSA-N
XLogP2.25
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
CID 135407769
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2R)-2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135957728
(2S)-2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135531203
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795
(2S)-3-(1H-indol-3-yl)-2-[[(5S)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7556703
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid (CID 174322974) is 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid is C/C=N/C(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CYWRTDNRAMQPHU-JLZUIIAYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h2-6,8,12,15H,7H2,1H3,(H,16,17)/b14-2+.
What are the key properties of 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid?
2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 174322974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).