(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid

C12H12N2O3 — CID 102224703

IUPAC(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(C=O)cccc12)C(=O)O
InChIInChI=1S/C12H12N2O3/c13-10(12(16)17)4-8-5-14-11-7(6-15)2-1-3-9(8)11/h1-3,5-6,10,14H,4,13H2,(H,16,17)/t10-/m0/s1
InChIKeyQFBNMGILPZCHDQ-JTQLQIEISA-N
MW232.24 g/mol
LogP0.93
Rot. Bonds4

About (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid (PubChem CID 102224703) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
PubChem CID102224703
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2c(C=O)cccc12)C(=O)O
InChIInChI=1S/C12H12N2O3/c13-10(12(16)17)4-8-5-14-11-7(6-15)2-1-3-9(8)11/h1-3,5-6,10,14H,4,13H2,(H,16,17)/t10-/m0/s1
InChIKeyQFBNMGILPZCHDQ-JTQLQIEISA-N
XLogP0.93
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;2-hydroxybenzaldehyde;zinc
CID 175507605
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398
3-(aminomethyl)-1H-indole-7-carbaldehyde
CID 88961406
2-amino-3-(7-phenyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142322
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(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)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
2-amino-3-[7-(1,3-dihydropyrazol-2-yl)-1H-indol-3-yl]propanoic acid
CID 162462323
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid (CID 102224703) is (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2c(C=O)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid?
The InChIKey is QFBNMGILPZCHDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12N2O3/c13-10(12(16)17)4-8-5-14-11-7(6-15)2-1-3-9(8)11/h1-3,5-6,10,14H,4,13H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-formyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 102224703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).