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

C18H27N5O — CID 142998044

IUPAC1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
SMILESC=O.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(CC)cc12
InChIInChI=1S/C17H25N5.CH2O/c1-3-5-6-9-19-17(18)22-21-12-14-11-20-16-8-7-13(4-2)10-15(14)16;1-2/h7-8,10-12,20H,3-6,9H2,1-2H3,(H3,18,19,22);1H2/b21-12+;
InChIKeyUVTQGZZGNWXRMX-BFVDCFMLSA-N
MW329.45 g/mol
LogP2.97
Rot. Bonds7

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

1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde (PubChem CID 142998044) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde.

Molecular Properties

Compound Name1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
PubChem CID142998044
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
SMILESC=O.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(CC)cc12
InChIInChI=1S/C17H25N5.CH2O/c1-3-5-6-9-19-17(18)22-21-12-14-11-20-16-8-7-13(4-2)10-15(14)16;1-2/h7-8,10-12,20H,3-6,9H2,1-2H3,(H3,18,19,22);1H2/b21-12+;
InChIKeyUVTQGZZGNWXRMX-BFVDCFMLSA-N
XLogP2.97
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.97
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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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
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
CID 135462953
(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
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
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-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;hydrate
CID 135922973
1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(3-phenylpropyl)guanidine
CID 135465941
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde?
The IUPAC name of 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde (CID 142998044) is 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde.
What is the SMILES notation for 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde?
The canonical SMILES for 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde is C=O.CCCCC/N=C(\N)N/N=C/c1c[nH]c2ccc(CC)cc12.
What is the InChIKey of 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde?
The InChIKey is UVTQGZZGNWXRMX-BFVDCFMLSA-N. The full InChI is InChI=1S/C17H25N5.CH2O/c1-3-5-6-9-19-17(18)22-21-12-14-11-20-16-8-7-13(4-2)10-15(14)16;1-2/h7-8,10-12,20H,3-6,9H2,1-2H3,(H3,18,19,22);1H2/b21-12+;.
What are the key properties of 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde?
1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde has a molecular weight of 329.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde is sourced from PubChem (CID 142998044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).