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

C20H28BrN5O5 — CID 143321435

IUPAC(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
SMILESBr.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H23N5O.C4H4O4.BrH/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;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8);1H/b20-11+;2-1+;
InChIKeySNJVZIWUPDWQTJ-QDRLZPLSSA-N
MW498.38 g/mol
LogP2.89
Rot. Bonds9

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

(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide (PubChem CID 143321435) has the molecular formula C20H28BrN5O5 and a molecular weight of 498.38 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
PubChem CID143321435
Molecular FormulaC20H28BrN5O5
Molecular Weight498.38 g/mol
Exact Mass497.13
IUPAC Name(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide
SMILESBr.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H23N5O.C4H4O4.BrH/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;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8);1H/b20-11+;2-1+;
InChIKeySNJVZIWUPDWQTJ-QDRLZPLSSA-N
XLogP2.89
TPSA162.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
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
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922971
2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
CID 136622156
1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
CID 142998044

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide?
The IUPAC name of (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide (CID 143321435) is (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide?
The canonical SMILES for (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide is Br.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide?
The InChIKey is SNJVZIWUPDWQTJ-QDRLZPLSSA-N. The full InChI is InChI=1S/C16H23N5O.C4H4O4.BrH/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;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8);1H/b20-11+;2-1+;.
What are the key properties of (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide?
(E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide has a molecular weight of 498.38 g/mol, XLogP of 2.89, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrobromide is sourced from PubChem (CID 143321435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).