1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine

C21H21N7O2 — CID 135438347

IUPAC1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
SMILESCOc1ccc2[nH]cc(/C=N/N=C(/N)N/N=C/c3c[nH]c4ccc(OC)cc34)c2c1
InChIInChI=1S/C21H21N7O2/c1-29-15-3-5-19-17(7-15)13(9-23-19)11-25-27-21(22)28-26-12-14-10-24-20-6-4-16(30-2)8-18(14)20/h3-12,23-24H,1-2H3,(H3,22,27,28)/b25-11+,26-12+
InChIKeyMRLQYEDPOZZQRS-KOZSXFMUSA-N
MW403.45 g/mol
LogP2.94
Rot. Bonds6

About 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine

1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine (PubChem CID 135438347) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine.

Molecular Properties

Compound Name1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
PubChem CID135438347
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
SMILESCOc1ccc2[nH]cc(/C=N/N=C(/N)N/N=C/c3c[nH]c4ccc(OC)cc34)c2c1
InChIInChI=1S/C21H21N7O2/c1-29-15-3-5-19-17(7-15)13(9-23-19)11-25-27-21(22)28-26-12-14-10-24-20-6-4-16(30-2)8-18(14)20/h3-12,23-24H,1-2H3,(H3,22,27,28)/b25-11+,26-12+
InChIKeyMRLQYEDPOZZQRS-KOZSXFMUSA-N
XLogP2.94
TPSA125.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine
CID 172938324
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
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine
CID 136742284
1,2-bis[(Z)-1H-indol-3-ylmethylideneamino]guanidine;hydrochloride
CID 135915344
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326
4-bromo-N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]benzamide
CID 135606782
(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
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]pyridine-2-carboxamide
CID 135399898
N-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-nitrobenzamide
CID 135715694
2,2,2-trichloroethyl 5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoate
CID 136622156

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine?
The IUPAC name of 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine (CID 135438347) is 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine.
What is the SMILES notation for 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine?
The canonical SMILES for 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine is COc1ccc2[nH]cc(/C=N/N=C(/N)N/N=C/c3c[nH]c4ccc(OC)cc34)c2c1.
What is the InChIKey of 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine?
The InChIKey is MRLQYEDPOZZQRS-KOZSXFMUSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-29-15-3-5-19-17(7-15)13(9-23-19)11-25-27-21(22)28-26-12-14-10-24-20-6-4-16(30-2)8-18(14)20/h3-12,23-24H,1-2H3,(H3,22,27,28)/b25-11+,26-12+.
What are the key properties of 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine?
1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine has a molecular weight of 403.45 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]guanidine is sourced from PubChem (CID 135438347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).