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

C23H35N5O5 — CID 135870813

IUPACheptanedioic 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)CCCCCC(=O)O
InChIInChI=1S/C16H23N5O.C7H12O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;8-6(9)4-2-1-3-5-7(10)11/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-5H2,(H,8,9)(H,10,11)/b20-11-;
InChIKeyHAJQVAZGKKFONC-FZLYBSHOSA-N
MW461.56 g/mol
LogP3.71
Rot. Bonds13

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

heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (PubChem CID 135870813) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.

Molecular Properties

Compound Nameheptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine
PubChem CID135870813
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Nameheptanedioic 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)CCCCCC(=O)O
InChIInChI=1S/C16H23N5O.C7H12O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;8-6(9)4-2-1-3-5-7(10)11/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-5H2,(H,8,9)(H,10,11)/b20-11-;
InChIKeyHAJQVAZGKKFONC-FZLYBSHOSA-N
XLogP3.71
TPSA162.39 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The IUPAC name of heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine (CID 135870813) is heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine.
What is the SMILES notation for heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The canonical SMILES for heptanedioic 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)CCCCCC(=O)O.
What is the InChIKey of heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
The InChIKey is HAJQVAZGKKFONC-FZLYBSHOSA-N. The full InChI is InChI=1S/C16H23N5O.C7H12O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;8-6(9)4-2-1-3-5-7(10)11/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-5H2,(H,8,9)(H,10,11)/b20-11-;.
What are the key properties of heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine?
heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine has a molecular weight of 461.56 g/mol, XLogP of 3.71, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptanedioic acid;1-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-2-pentylguanidine is sourced from PubChem (CID 135870813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).