(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid

C18H15BrN2O3 — CID 71513099

IUPAC(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
SMILESO=C(O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OCc1ccccc1
InChIInChI=1S/C18H15BrN2O3/c19-14-6-7-16-15(9-14)13(10-20-16)8-17(18(22)23)21-24-11-12-4-2-1-3-5-12/h1-7,9-10,20H,8,11H2,(H,22,23)/b21-17+
InChIKeyAXYBAQNLTLODQQ-HEHNFIMWSA-N
MW387.23 g/mol
LogP4.13
Rot. Bonds6

About (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid

(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid (PubChem CID 71513099) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid.

Molecular Properties

Compound Name(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
PubChem CID71513099
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid
SMILESO=C(O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OCc1ccccc1
InChIInChI=1S/C18H15BrN2O3/c19-14-6-7-16-15(9-14)13(10-20-16)8-17(18(22)23)21-24-11-12-4-2-1-3-5-12/h1-7,9-10,20H,8,11H2,(H,22,23)/b21-17+
InChIKeyAXYBAQNLTLODQQ-HEHNFIMWSA-N
XLogP4.13
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(1H-indol-3-yl)-2-trityloxyiminopropanoic acid
CID 71514449
2-(5-bromo-1H-indol-3-yl)acetic acid;2-(5-bromo-1H-indol-3-yl)-2-oxoacetic acid
CID 161121014
(2E)-3-(5-bromo-1H-indol-3-yl)-N-[5-[5-[[(2E)-3-(5-bromo-1H-indol-3-yl)-2-trityloxyiminopropanoyl]amino]pentyldisulfanyl]pentyl]-2-trityloxyiminopropanamide
CID 71512865
benzyl N-[3-(5-bromo-1H-indol-3-yl)prop-2-enyl]carbamate
CID 169472989
2-ethoxyimino-3-phenylpropanoic acid
CID 74377633
3-(5-bromo-1H-indol-3-yl)-N-(2-hydroxyethyl)-2-methyliminopropanamide
CID 59324195
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 136865247
ethyl (2R)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]-3-phenylpropanoate
CID 14541507
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid?
The IUPAC name of (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid (CID 71513099) is (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid.
What is the SMILES notation for (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid?
The canonical SMILES for (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid is O=C(O)/C(Cc1c[nH]c2ccc(Br)cc12)=N/OCc1ccccc1.
What is the InChIKey of (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid?
The InChIKey is AXYBAQNLTLODQQ-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-14-6-7-16-15(9-14)13(10-20-16)8-17(18(22)23)21-24-11-12-4-2-1-3-5-12/h1-7,9-10,20H,8,11H2,(H,22,23)/b21-17+.
What are the key properties of (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid?
(2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid has a molecular weight of 387.23 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(5-bromo-1H-indol-3-yl)-2-phenylmethoxyiminopropanoic acid is sourced from PubChem (CID 71513099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).