but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine

C20H27N5O5 — CID 170919772

IUPACbut-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine
SMILESCCCCC/N=C(N)/N=N/Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-10,19H,3-5,8,11H2,1-2H3,(H2,17,18);1-2H,(H,5,6)(H,7,8)/b21-20+;
InChIKeyXDTYDANDEYJSTK-ANVLNOONSA-N
MW417.47 g/mol
LogP3.35
Rot. Bonds9

About but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine

but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine (PubChem CID 170919772) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine
PubChem CID170919772
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Namebut-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine
SMILESCCCCC/N=C(N)/N=N/Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-10,19H,3-5,8,11H2,1-2H3,(H2,17,18);1-2H,(H,5,6)(H,7,8)/b21-20+;
InChIKeyXDTYDANDEYJSTK-ANVLNOONSA-N
XLogP3.35
TPSA162.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
(5-methoxy-1H-indol-3-yl)methanimine;2-pentylguanidine
CID 142314543
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922861
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
(E)-4-hydroxy-4-oxobut-2-enoate;2-(5-methoxy-1H-indol-3-yl)ethylazanium
CID 172575687
1-(5-methoxy-1H-indol-3-yl)nonan-1-one
CID 65448551
icosa-2,4,6,8,10-pentaenoic acid;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 87408458

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine?
The IUPAC name of but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine (CID 170919772) is but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine.
What is the SMILES notation for but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine?
The canonical SMILES for but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine is CCCCC/N=C(N)/N=N/Cc1c[nH]c2ccc(OC)cc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine?
The InChIKey is XDTYDANDEYJSTK-ANVLNOONSA-N. The full InChI is InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-10,19H,3-5,8,11H2,1-2H3,(H2,17,18);1-2H,(H,5,6)(H,7,8)/b21-20+;.
What are the key properties of but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine?
but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine has a molecular weight of 417.47 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[(5-methoxy-1H-indol-3-yl)methylimino]-2-pentylguanidine is sourced from PubChem (CID 170919772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).