2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine

C20H26BrN5O — CID 142808883

IUPAC2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
SMILESC=C1C(Cc2c[nH]c3cc(Br)ccc23)NC(=O)C(CCCN=C(N)N)C1C
InChIInChI=1S/C20H26BrN5O/c1-11-12(2)17(26-19(27)15(11)4-3-7-24-20(22)23)8-13-10-25-18-9-14(21)5-6-16(13)18/h5-6,9-11,15,17,25H,2-4,7-8H2,1H3,(H,26,27)(H4,22,23,24)
InChIKeyIXEMJZCWOWGAIV-UHFFFAOYSA-N
MW432.37 g/mol
LogP2.83
Rot. Bonds6

About 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine

2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine (PubChem CID 142808883) has the molecular formula C20H26BrN5O and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
PubChem CID142808883
Molecular FormulaC20H26BrN5O
Molecular Weight432.37 g/mol
Exact Mass431.13
IUPAC Name2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine
SMILESC=C1C(Cc2c[nH]c3cc(Br)ccc23)NC(=O)C(CCCN=C(N)N)C1C
InChIInChI=1S/C20H26BrN5O/c1-11-12(2)17(26-19(27)15(11)4-3-7-24-20(22)23)8-13-10-25-18-9-14(21)5-6-16(13)18/h5-6,9-11,15,17,25H,2-4,7-8H2,1H3,(H,26,27)(H4,22,23,24)
InChIKeyIXEMJZCWOWGAIV-UHFFFAOYSA-N
XLogP2.83
TPSA109.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?
The IUPAC name of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine (CID 142808883) is 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine is C=C1C(Cc2c[nH]c3cc(Br)ccc23)NC(=O)C(CCCN=C(N)N)C1C.
What is the InChIKey of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?
The InChIKey is IXEMJZCWOWGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O/c1-11-12(2)17(26-19(27)15(11)4-3-7-24-20(22)23)8-13-10-25-18-9-14(21)5-6-16(13)18/h5-6,9-11,15,17,25H,2-4,7-8H2,1H3,(H,26,27)(H4,22,23,24).
What are the key properties of 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine?
2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine has a molecular weight of 432.37 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[(6-bromo-1H-indol-3-yl)methyl]-4-methyl-5-methylidene-2-oxopiperidin-3-yl]propyl]guanidine is sourced from PubChem (CID 142808883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).