2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid

C20H18BBrN2O6 — CID 158422405

IUPAC2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(B(O)O)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H10BNO4.C10H8BrNO2/c13-10(14)3-6-5-12-9-2-1-7(11(15)16)4-8(6)9;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12,15-16H,3H2,(H,13,14);1-2,4-5,12H,3H2,(H,13,14)
InChIKeyHAQKMZGGSDECCJ-UHFFFAOYSA-N
MW473.09 g/mol
LogP2.03
Rot. Bonds5

About 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid

2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid (PubChem CID 158422405) has the molecular formula C20H18BBrN2O6 and a molecular weight of 473.09 g/mol. Its IUPAC name is 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid
PubChem CID158422405
Molecular FormulaC20H18BBrN2O6
Molecular Weight473.09 g/mol
Exact Mass472.04
IUPAC Name2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid
SMILESO=C(O)Cc1c[nH]c2ccc(B(O)O)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C10H10BNO4.C10H8BrNO2/c13-10(14)3-6-5-12-9-2-1-7(11(15)16)4-8(6)9;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12,15-16H,3H2,(H,13,14);1-2,4-5,12H,3H2,(H,13,14)
InChIKeyHAQKMZGGSDECCJ-UHFFFAOYSA-N
XLogP2.03
TPSA146.64 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.09
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Acetic Acid
CID 802
5-Bromo-3-indoleacetic acid
CID 96734
5-Bromo-DL-tryptophan
CID 96735
5-Bromo-L-tryptophan
CID 644329
3-Substituted indolin-2-one 9b
CID 5329135
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
2-(6-bromo-1H-indol-3-yl)acetic acid
CID 22485713
2-(5-Bromo-1H-indol-3-yl)-N-[3-(4-{3-[2-(5-bromo-1H-indol-3-yl)-acetylamino]-propylamino}-butylamino)-propyl]-acetamide
CID 44315671
5-bromo-1-ethyl-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
CID 2946150
3-(5-bromo-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 11110408
Methyl 2-(6-bromo-1H-indol-3-yl)acetate
CID 11644701

Frequently Asked Questions

What is the IUPAC name of 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid?
The IUPAC name of 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid (CID 158422405) is 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid.
What is the SMILES notation for 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid?
The canonical SMILES for 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid is O=C(O)Cc1c[nH]c2ccc(B(O)O)cc12.O=C(O)Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid?
The InChIKey is HAQKMZGGSDECCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BNO4.C10H8BrNO2/c13-10(14)3-6-5-12-9-2-1-7(11(15)16)4-8(6)9;11-7-1-2-9-8(4-7)6(5-12-9)3-10(13)14/h1-2,4-5,12,15-16H,3H2,(H,13,14);1-2,4-5,12H,3H2,(H,13,14).
What are the key properties of 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid?
2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid has a molecular weight of 473.09 g/mol, XLogP of 2.03, 5 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-borono-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)acetic acid is sourced from PubChem (CID 158422405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).