(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid

C25H20BrN3O3 — CID 129441168

IUPAC(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESO=C(NN=C(C[C@H](C(=O)O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrN3O3/c26-18-12-10-17(11-13-18)24(30)29-28-23(16-6-2-1-3-7-16)14-20(25(31)32)21-15-27-22-9-5-4-8-19(21)22/h1-13,15,20,27H,14H2,(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyXXOTZCJNAYGHOC-FQEVSTJZSA-N
MW490.36 g/mol
LogP5.32
Rot. Bonds7

About (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid

(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid (PubChem CID 129441168) has the molecular formula C25H20BrN3O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
PubChem CID129441168
Molecular FormulaC25H20BrN3O3
Molecular Weight490.36 g/mol
Exact Mass489.07
IUPAC Name(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESO=C(NN=C(C[C@H](C(=O)O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C25H20BrN3O3/c26-18-12-10-17(11-13-18)24(30)29-28-23(16-6-2-1-3-7-16)14-20(25(31)32)21-15-27-22-9-5-4-8-19(21)22/h1-13,15,20,27H,14H2,(H,29,30)(H,31,32)/t20-/m0/s1
InChIKeyXXOTZCJNAYGHOC-FQEVSTJZSA-N
XLogP5.32
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 55.32
H-Bond Donors ≤ 53
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

(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 1378766
(4Z)-4-(carbamothioylhydrazinylidene)-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 122197311
2-(1H-indol-3-yl)butanedioic acid
CID 588708
(2R)-2-(1H-indol-3-yl)-4-(4-methylphenyl)-4-oxobutanoic acid
CID 927890
(3S)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 102311824
(3R)-1-(4-bromophenyl)-3-(1H-indol-3-yl)butan-1-one
CID 16726471
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-4-phenylbutanoic acid
CID 6391991
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
N-[(2R)-2-(4-bromophenyl)-2-(1H-indol-3-yl)ethyl]-4-methoxybenzamide
CID 35124184
(4Z)-4-(1H-indole-3-carbonylhydrazinylidene)-4-phenylbutanoic acid
CID 5342175
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The IUPAC name of (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid (CID 129441168) is (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid is O=C(NN=C(C[C@H](C(=O)O)c1c[nH]c2ccccc12)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The InChIKey is XXOTZCJNAYGHOC-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20BrN3O3/c26-18-12-10-17(11-13-18)24(30)29-28-23(16-6-2-1-3-7-16)14-20(25(31)32)21-15-27-22-9-5-4-8-19(21)22/h1-13,15,20,27H,14H2,(H,29,30)(H,31,32)/t20-/m0/s1.
What are the key properties of (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid has a molecular weight of 490.36 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 129441168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).