(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid

C14H13BrN2O4 — CID 22612747

IUPAC(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid
SMILESNC(Cn1ccc2ccc(Br)cc21)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H13BrN2O4/c15-9-2-1-8-3-4-17(12(8)5-9)7-11(16)10(14(20)21)6-13(18)19/h1-6,11H,7,16H2,(H,18,19)(H,20,21)/b10-6-
InChIKeyCHPSJNKYYSQOLW-POHAHGRESA-N
MW353.17 g/mol
LogP1.83
Rot. Bonds5

About (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid

(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid (PubChem CID 22612747) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid
PubChem CID22612747
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid
SMILESNC(Cn1ccc2ccc(Br)cc21)/C(=C/C(=O)O)C(=O)O
InChIInChI=1S/C14H13BrN2O4/c15-9-2-1-8-3-4-17(12(8)5-9)7-11(16)10(14(20)21)6-13(18)19/h1-6,11H,7,16H2,(H,18,19)(H,20,21)/b10-6-
InChIKeyCHPSJNKYYSQOLW-POHAHGRESA-N
XLogP1.83
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid (CID 22612747) is (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid is NC(Cn1ccc2ccc(Br)cc21)/C(=C/C(=O)O)C(=O)O.
What is the InChIKey of (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid?
The InChIKey is CHPSJNKYYSQOLW-POHAHGRESA-N. The full InChI is InChI=1S/C14H13BrN2O4/c15-9-2-1-8-3-4-17(12(8)5-9)7-11(16)10(14(20)21)6-13(18)19/h1-6,11H,7,16H2,(H,18,19)(H,20,21)/b10-6-.
What are the key properties of (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid?
(Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid has a molecular weight of 353.17 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-amino-2-(6-bromoindol-1-yl)ethyl]but-2-enedioic acid is sourced from PubChem (CID 22612747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).