(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

C30H27Br3N6O6 — CID 160587107

IUPAC(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
SMILESBrc1ccc2cc[nH]c2c1.N[C@@H](Cc1c[nH]c2cc(Br)cc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C11H10BrN3O4.C11H11BrN2O2.C8H6BrN/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;9-7-2-1-6-3-4-10-8(6)5-7/h2-4,7,14H,1,13H2,(H,16,17);1-2,4-5,9,14H,3,13H2,(H,15,16);1-5,10H/t7-;9-;/m00./s1
InChIKeyRCNMZEIJKWKWRD-LKJYFVHXSA-N
MW807.29 g/mol
LogP6.61
Rot. Bonds7

About (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

(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 (PubChem CID 160587107) has the molecular formula C30H27Br3N6O6 and a molecular weight of 807.29 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160587107
Molecular FormulaC30H27Br3N6O6
Molecular Weight807.29 g/mol
Exact Mass803.95
IUPAC Name(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
SMILESBrc1ccc2cc[nH]c2c1.N[C@@H](Cc1c[nH]c2cc(Br)cc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O
InChIInChI=1S/C11H10BrN3O4.C11H11BrN2O2.C8H6BrN/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;9-7-2-1-6-3-4-10-8(6)5-7/h2-4,7,14H,1,13H2,(H,16,17);1-2,4-5,9,14H,3,13H2,(H,15,16);1-5,10H/t7-;9-;/m00./s1
InChIKeyRCNMZEIJKWKWRD-LKJYFVHXSA-N
XLogP6.61
TPSA217.15 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.29
LogP ≤ 56.61
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-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
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CID 122473919
(2S)-2-amino-3-(6-ethynyl-4-nitro-1H-indol-3-yl)propanoic acid
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2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
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(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
(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
(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-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
CID 175064494
2-amino-3-(5-methyl-4-nitro-1H-indol-3-yl)propanoic acid
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(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Brc1ccc2cc[nH]c2c1.N[C@@H](Cc1c[nH]c2cc(Br)cc([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O.
What is the InChIKey of (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?
The InChIKey is RCNMZEIJKWKWRD-LKJYFVHXSA-N. The full InChI is InChI=1S/C11H10BrN3O4.C11H11BrN2O2.C8H6BrN/c12-6-2-8-10(9(3-6)15(18)19)5(4-14-8)1-7(13)11(16)17;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;9-7-2-1-6-3-4-10-8(6)5-7/h2-4,7,14H,1,13H2,(H,16,17);1-2,4-5,9,14H,3,13H2,(H,15,16);1-5,10H/t7-;9-;/m00./s1.
What are the key properties of (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?
(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 has a molecular weight of 807.29 g/mol, XLogP of 6.61, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160587107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).