(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol

C30H30N6O9 — CID 158371189

IUPAC(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
SMILESN[C@@H](Cc1c[nH]c2c(O)ccc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)O.Oc1cccc2cc[nH]c12
InChIInChI=1S/C11H11N3O5.C11H12N2O3.C8H7NO/c12-6(11(16)17)3-5-4-13-10-8(15)2-1-7(9(5)10)14(18)19;12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14;10-7-3-1-2-6-4-5-9-8(6)7/h1-2,4,6,13,15H,3,12H2,(H,16,17);1-3,5,8,13-14H,4,12H2,(H,15,16);1-5,9-10H/t6-;8-;/m00./s1
InChIKeyGUQALIAOXDLQPP-RFAZOILFSA-N
MW618.60 g/mol
LogP3.44
Rot. Bonds7

About (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol

(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol (PubChem CID 158371189) has the molecular formula C30H30N6O9 and a molecular weight of 618.60 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
PubChem CID158371189
Molecular FormulaC30H30N6O9
Molecular Weight618.60 g/mol
Exact Mass618.21
IUPAC Name(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
SMILESN[C@@H](Cc1c[nH]c2c(O)ccc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)O.Oc1cccc2cc[nH]c12
InChIInChI=1S/C11H11N3O5.C11H12N2O3.C8H7NO/c12-6(11(16)17)3-5-4-13-10-8(15)2-1-7(9(5)10)14(18)19;12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14;10-7-3-1-2-6-4-5-9-8(6)7/h1-2,4,6,13,15H,3,12H2,(H,16,17);1-3,5,8,13-14H,4,12H2,(H,15,16);1-5,9-10H/t6-;8-;/m00./s1
InChIKeyGUQALIAOXDLQPP-RFAZOILFSA-N
XLogP3.44
TPSA277.84 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 53.44
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
CID 158641904
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
(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-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol?
The IUPAC name of (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol (CID 158371189) is (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol.
What is the SMILES notation for (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol?
The canonical SMILES for (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol is N[C@@H](Cc1c[nH]c2c(O)ccc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2c(O)cccc12)C(=O)O.Oc1cccc2cc[nH]c12.
What is the InChIKey of (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol?
The InChIKey is GUQALIAOXDLQPP-RFAZOILFSA-N. The full InChI is InChI=1S/C11H11N3O5.C11H12N2O3.C8H7NO/c12-6(11(16)17)3-5-4-13-10-8(15)2-1-7(9(5)10)14(18)19;12-8(11(15)16)4-6-5-13-10-7(6)2-1-3-9(10)14;10-7-3-1-2-6-4-5-9-8(6)7/h1-2,4,6,13,15H,3,12H2,(H,16,17);1-3,5,8,13-14H,4,12H2,(H,15,16);1-5,9-10H/t6-;8-;/m00./s1.
What are the key properties of (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol?
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol has a molecular weight of 618.60 g/mol, XLogP of 3.44, 7 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol is sourced from PubChem (CID 158371189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).