(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine

C20H25N5O5-2 — CID 135797835

IUPAC(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
SMILESO=C([O-])/C=C\C(=O)[O-].[H]/N=C(\N)N(CCCCC)/N=C\c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b20-11-;2-1-
InChIKeyGXDOUYAKBHADFQ-QPRIGUFLSA-L
MW415.45 g/mol
LogP-0.06
Rot. Bonds9

About (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine

(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine (PubChem CID 135797835) has the molecular formula C20H25N5O5-2 and a molecular weight of 415.45 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
PubChem CID135797835
Molecular FormulaC20H25N5O5-2
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
SMILESO=C([O-])/C=C\C(=O)[O-].[H]/N=C(\N)N(CCCCC)/N=C\c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b20-11-;2-1-
InChIKeyGXDOUYAKBHADFQ-QPRIGUFLSA-L
XLogP-0.06
TPSA170.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine
CID 136623697
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
CID 143321435
(5-methoxy-1H-indol-3-yl)methanimine;2-pentylguanidine
CID 142314543
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 172944391
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydroiodide
CID 135616888
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135870813
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
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135438347

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The IUPAC name of (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine (CID 135797835) is (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine.
What is the SMILES notation for (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The canonical SMILES for (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine is O=C([O-])/C=C\C(=O)[O-].[H]/N=C(\N)N(CCCCC)/N=C\c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
The InChIKey is GXDOUYAKBHADFQ-QPRIGUFLSA-L. The full InChI is InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-21(16(17)18)20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18);1-2H,(H,5,6)(H,7,8)/p-2/b20-11-;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine?
(Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine has a molecular weight of 415.45 g/mol, XLogP of -0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-1-pentylguanidine is sourced from PubChem (CID 135797835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).