2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

C20H29N5O6 — CID 135922863

IUPAC2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H23N5O.C4H6O5/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-2(4(8)9)1-3(6)7/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);2,5H,1H2,(H,6,7)(H,8,9)/b20-11-;
InChIKeyMKJPCEREZZMINJ-FZLYBSHOSA-N
MW435.48 g/mol
LogP1.51
Rot. Bonds10

About 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine

2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135922863) has the molecular formula C20H29N5O6 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Name2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135922863
Molecular FormulaC20H29N5O6
Molecular Weight435.48 g/mol
Exact Mass435.21
IUPAC Name2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
SMILESCCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H23N5O.C4H6O5/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-2(4(8)9)1-3(6)7/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);2,5H,1H2,(H,6,7)(H,8,9)/b20-11-;
InChIKeyMKJPCEREZZMINJ-FZLYBSHOSA-N
XLogP1.51
TPSA182.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 51.51
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 135922863) is 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is CCCCC/N=C(\N)N/N=C\c1c[nH]c2ccc(OC)cc12.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is MKJPCEREZZMINJ-FZLYBSHOSA-N. The full InChI is InChI=1S/C16H23N5O.C4H6O5/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-2(4(8)9)1-3(6)7/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);2,5H,1H2,(H,6,7)(H,8,9)/b20-11-;.
What are the key properties of 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 435.48 g/mol, XLogP of 1.51, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135922863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).