(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid

C24H19BrN2O2 — CID 1378766

IUPAC(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](C/C(=N/c1ccc(Br)cc1)c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H19BrN2O2/c25-17-10-12-18(13-11-17)27-23(16-6-2-1-3-7-16)14-20(24(28)29)21-15-26-22-9-5-4-8-19(21)22/h1-13,15,20,26H,14H2,(H,28,29)/b27-23-/t20-/m0/s1
InChIKeyFVDGOWDROCTMEV-XSMOSBQLSA-N
MW447.33 g/mol
LogP6.31
Rot. Bonds6

About (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid

(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid (PubChem CID 1378766) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
PubChem CID1378766
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](C/C(=N/c1ccc(Br)cc1)c1ccccc1)c1c[nH]c2ccccc12
InChIInChI=1S/C24H19BrN2O2/c25-17-10-12-18(13-11-17)27-23(16-6-2-1-3-7-16)14-20(24(28)29)21-15-26-22-9-5-4-8-19(21)22/h1-13,15,20,26H,14H2,(H,28,29)/b27-23-/t20-/m0/s1
InChIKeyFVDGOWDROCTMEV-XSMOSBQLSA-N
XLogP6.31
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[(4-bromobenzoyl)hydrazinylidene]-2-(1H-indol-3-yl)-4-phenylbutanoic acid
CID 129441168
(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
2-(1H-indol-3-yl)-4-methylpentanoic acid
CID 83644825
(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
5-cyclohexyl-2-(1H-indol-3-yl)-4-oxopentanoic acid
CID 175403054
2-(1H-indol-3-yl)-4-(3-methoxyphenyl)-4-oxobutanoic acid
CID 129234967
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
(NZ)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 85469647
4-bromo-N-[1H-indol-3-yl(phenyl)methyl]-N-phenylbenzamide
CID 71399214

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The IUPAC name of (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid (CID 1378766) is (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid is O=C(O)[C@@H](C/C(=N/c1ccc(Br)cc1)c1ccccc1)c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
The InChIKey is FVDGOWDROCTMEV-XSMOSBQLSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c25-17-10-12-18(13-11-17)27-23(16-6-2-1-3-7-16)14-20(24(28)29)21-15-26-22-9-5-4-8-19(21)22/h1-13,15,20,26H,14H2,(H,28,29)/b27-23-/t20-/m0/s1.
What are the key properties of (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid?
(2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid has a molecular weight of 447.33 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromophenyl)imino-2-(1H-indol-3-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 1378766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).