(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid

C20H17N3O2 — CID 135407769

IUPAC(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2/c24-20(25)19(9-13-10-21-17-7-3-1-5-15(13)17)23-12-14-11-22-18-8-4-2-6-16(14)18/h1-8,10-12,19,21-22H,9H2,(H,24,25)/b23-12+/t19-/m0/s1
InChIKeyJRDCKQUJWADVFK-DOUQRPAJSA-N
MW331.38 g/mol
LogP3.76
Rot. Bonds5

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

(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid (PubChem CID 135407769) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
PubChem CID135407769
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O2/c24-20(25)19(9-13-10-21-17-7-3-1-5-15(13)17)23-12-14-11-22-18-8-4-2-6-16(14)18/h1-8,10-12,19,21-22H,9H2,(H,24,25)/b23-12+/t19-/m0/s1
InChIKeyJRDCKQUJWADVFK-DOUQRPAJSA-N
XLogP3.76
TPSA81.24 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 174322974
[[(2R)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoyl]oxy-dimethylsilyl] (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoate
CID 135405337
(2R)-2-(2,2-dimethylpropylideneamino)-3-(1H-indol-3-yl)propanoic acid
CID 10355890
(2S)-3-(1H-indol-3-yl)-2-thionitrosopropanoic acid
CID 87396106
(2S)-2-diazenyl-3-(1H-indol-3-yl)propanoic acid
CID 87649532
(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
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid (CID 135407769) is (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid?
The InChIKey is JRDCKQUJWADVFK-DOUQRPAJSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-20(25)19(9-13-10-21-17-7-3-1-5-15(13)17)23-12-14-11-22-18-8-4-2-6-16(14)18/h1-8,10-12,19,21-22H,9H2,(H,24,25)/b23-12+/t19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid has a molecular weight of 331.38 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-(1H-indol-3-ylmethylideneamino)propanoic acid is sourced from PubChem (CID 135407769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).