1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine

C33H40N10O2 — CID 135462953

IUPAC1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(O)cc12.N/C(=N\CCc1ccccc1)N/N=C\c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C18H19N5O.C15H21N5O/c19-18(20-9-8-13-4-2-1-3-5-13)23-22-12-14-11-21-17-7-6-15(24)10-16(14)17;1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h1-7,10-12,21,24H,8-9H2,(H3,19,20,23);5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b22-12-;19-10-
InChIKeyKZMKEBQUNYRQKR-WPXIMCNSSA-N
MW608.75 g/mol
LogP4.66
Rot. Bonds11

About 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine

1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine (PubChem CID 135462953) has the molecular formula C33H40N10O2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
PubChem CID135462953
Molecular FormulaC33H40N10O2
Molecular Weight608.75 g/mol
Exact Mass608.33
IUPAC Name1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(O)cc12.N/C(=N\CCc1ccccc1)N/N=C\c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C18H19N5O.C15H21N5O/c19-18(20-9-8-13-4-2-1-3-5-13)23-22-12-14-11-21-17-7-6-15(24)10-16(14)17;1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h1-7,10-12,21,24H,8-9H2,(H3,19,20,23);5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b22-12-;19-10-
InChIKeyKZMKEBQUNYRQKR-WPXIMCNSSA-N
XLogP4.66
TPSA197.58 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 54.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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

1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(3-phenylpropyl)guanidine
CID 135465941
1-[(E)-(5-ethyl-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;formaldehyde
CID 142998044
2-pentyl-1-[(E)-(5-propan-2-yloxy-1H-indol-3-yl)methylideneamino]guanidine
CID 135464159
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
(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-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922863
1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 135922864
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-hydroxypropane-1,2,3-tricarboxylic acid;1-[(E)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
CID 135922861
5-[[amino-[2-[(5-methoxy-1H-indol-3-yl)methylidene]hydrazinyl]methylidene]amino]pentanoic acid
CID 136647326

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine?
The IUPAC name of 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) is 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine is CCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(O)cc12.N/C(=N\CCc1ccccc1)N/N=C\c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine?
The InChIKey is KZMKEBQUNYRQKR-WPXIMCNSSA-N. The full InChI is InChI=1S/C18H19N5O.C15H21N5O/c19-18(20-9-8-13-4-2-1-3-5-13)23-22-12-14-11-21-17-7-6-15(24)10-16(14)17;1-2-3-4-7-17-15(16)20-19-10-11-9-18-14-6-5-12(21)8-13(11)14/h1-7,10-12,21,24H,8-9H2,(H3,19,20,23);5-6,8-10,18,21H,2-4,7H2,1H3,(H3,16,17,20)/b22-12-;19-10-.
What are the key properties of 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine?
1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine has a molecular weight of 608.75 g/mol, XLogP of 4.66, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine;1-[(Z)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 135462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).