2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine

C17H19BrN6O2 — CID 11177588

IUPAC2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIInChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1
InChIKeyYYFNNPXWRXQUPR-JVXNRYDGSA-N
MW419.28 g/mol
LogP0.94
Rot. Bonds5

About 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine

2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine (PubChem CID 11177588) has the molecular formula C17H19BrN6O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
PubChem CID11177588
Molecular FormulaC17H19BrN6O2
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine
SMILESNC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O
InChIInChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1
InChIKeyYYFNNPXWRXQUPR-JVXNRYDGSA-N
XLogP0.94
TPSA138.39 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 50.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Brevianamide F
CID 181567
(3s,5r)-3,5-Bis(6-Bromo-1h-Indol-3-Yl)piperazin-2-One
CID 10624851
Ac-Nle-Gly-Lys-D-Phe-Arg-Trp-Gly-NH(2)
CID 44398340
3-(1H-Indol-3-ylmethyl)-6-methyl-2,5-piperazinedione
CID 15563753
Hamacanthin A
CID 3037568
2,5-bis(6-bromo-1H-indol-3-yl)-2,3-dihydro-1H-pyrazin-6-one
CID 461371
L-Alanyl-L-Tryptophan Anhydride
CID 15563754
N-[(S)-1-((3S,8aS)-3-benzyl-hexahydro-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4-guanidino-butyl]-3-(1H-indol-3-yl)-propionamide
CID 16049796
N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 155569352
cyclo[Arg-Gly-Asp-D-Trp(6-Br)-Val]
CID 162676274
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-1H-indol-3-yl)ethane-1,2-dione
CID 506236
Ac-Phe-Arg-Trp-NH2
CID 9828958

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine (CID 11177588) is 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine is NC(N)=NCCC[C@@H]1NC(=O)/C(=C/c2c[nH]c3cc(Br)ccc23)NC1=O.
What is the InChIKey of 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
The InChIKey is YYFNNPXWRXQUPR-JVXNRYDGSA-N. The full InChI is InChI=1S/C17H19BrN6O2/c18-10-3-4-11-9(8-22-13(11)7-10)6-14-16(26)23-12(15(25)24-14)2-1-5-21-17(19)20/h3-4,6-8,12,22H,1-2,5H2,(H,23,26)(H,24,25)(H4,19,20,21)/b14-6-/t12-/m0/s1.
What are the key properties of 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine?
2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine has a molecular weight of 419.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S,5Z)-5-[(6-bromo-1H-indol-3-yl)methylidene]-3,6-dioxopiperazin-2-yl]propyl]guanidine is sourced from PubChem (CID 11177588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).