methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

C17H27N5O — CID 172944391

IUPACmethane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESC.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O.CH4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1H4/b20-11+;
InChIKeyCUKKBHFIUFMQIZ-DOELHFPHSA-N
MW317.44 g/mol
LogP3.24
Rot. Bonds7

About methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 172944391) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Namemethane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID172944391
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Namemethane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESC.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C16H23N5O.CH4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1H4/b20-11+;
InChIKeyCUKKBHFIUFMQIZ-DOELHFPHSA-N
XLogP3.24
TPSA87.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 172944391) is methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is C.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is CUKKBHFIUFMQIZ-DOELHFPHSA-N. The full InChI is InChI=1S/C16H23N5O.CH4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1H4/b20-11+;.
What are the key properties of methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 317.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 172944391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).