(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole

C36H36N6O6 — CID 157466186

IUPAC(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole
SMILESC=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.C=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-].C=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13N3O4.C13H14N2O2.C10H9N/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18;1-2-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17;1-2-8-3-4-10-9(7-8)5-6-11-10/h2-4,6,9,15H,1,5,14H2,(H,17,18);2-5,7,11,15H,1,6,14H2,(H,16,17);2-7,11H,1H2/t9-;11-;/m00./s1
InChIKeyBUMVLGMDYIEMKH-VHVBEMAOSA-N
MW648.72 g/mol
LogP6.25
Rot. Bonds10

About (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole

(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole (PubChem CID 157466186) has the molecular formula C36H36N6O6 and a molecular weight of 648.72 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole
PubChem CID157466186
Molecular FormulaC36H36N6O6
Molecular Weight648.72 g/mol
Exact Mass648.27
IUPAC Name(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole
SMILESC=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.C=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-].C=Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C13H13N3O4.C13H14N2O2.C10H9N/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18;1-2-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17;1-2-8-3-4-10-9(7-8)5-6-11-10/h2-4,6,9,15H,1,5,14H2,(H,17,18);2-5,7,11,15H,1,6,14H2,(H,16,17);2-7,11H,1H2/t9-;11-;/m00./s1
InChIKeyBUMVLGMDYIEMKH-VHVBEMAOSA-N
XLogP6.25
TPSA217.15 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 56.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473699
(2S)-2-amino-3-(5-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473703
(2S)-2-amino-3-(6-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(6-bromo-4-nitro-1H-indol-3-yl)propanoic acid;6-bromo-1H-indole
CID 160587107
(2S)-2-amino-3-[5-[(E)-but-1-enyl]-1H-indol-3-yl]propanoic acid
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2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(5-methyl-1H-indol-3-yl)propan-1-ol
CID 159635316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole?
The IUPAC name of (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole (CID 157466186) is (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole.
What is the SMILES notation for (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole?
The canonical SMILES for (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole is C=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1.C=Cc1ccc2[nH]cc(C[C@H](N)C(=O)O)c2c1[N+](=O)[O-].C=Cc1ccc2[nH]ccc2c1.
What is the InChIKey of (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole?
The InChIKey is BUMVLGMDYIEMKH-VHVBEMAOSA-N. The full InChI is InChI=1S/C13H13N3O4.C13H14N2O2.C10H9N/c1-2-7-3-4-10-11(12(7)16(19)20)8(6-15-10)5-9(14)13(17)18;1-2-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17;1-2-8-3-4-10-9(7-8)5-6-11-10/h2-4,6,9,15H,1,5,14H2,(H,17,18);2-5,7,11,15H,1,6,14H2,(H,16,17);2-7,11H,1H2/t9-;11-;/m00./s1.
What are the key properties of (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole?
(2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole has a molecular weight of 648.72 g/mol, XLogP of 6.25, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-ethenyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-ethenyl-4-nitro-1H-indol-3-yl)propanoic acid;5-ethenyl-1H-indole is sourced from PubChem (CID 157466186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).