2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol

C18H23N5O — CID 135712534

IUPAC2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCCCCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C18H23N5O/c1-2-3-4-5-6-9-20-18-22-15(17(24)23-18)11-13-12-21-16-14(13)8-7-10-19-16/h7-8,10-12,24H,2-6,9H2,1H3,(H2,20,22,23)/b13-11+
InChIKeyPPAXGAVFAVQNJM-ACCUITESSA-N
MW325.42 g/mol
LogP4.15
Rot. Bonds8

About 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol

2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (PubChem CID 135712534) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.

Molecular Properties

Compound Name2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
PubChem CID135712534
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCCCCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C18H23N5O/c1-2-3-4-5-6-9-20-18-22-15(17(24)23-18)11-13-12-21-16-14(13)8-7-10-19-16/h7-8,10-12,24H,2-6,9H2,1H3,(H2,20,22,23)/b13-11+
InChIKeyPPAXGAVFAVQNJM-ACCUITESSA-N
XLogP4.15
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The IUPAC name of 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (CID 135712534) is 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.
What is the SMILES notation for 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The canonical SMILES for 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is CCCCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1.
What is the InChIKey of 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The InChIKey is PPAXGAVFAVQNJM-ACCUITESSA-N. The full InChI is InChI=1S/C18H23N5O/c1-2-3-4-5-6-9-20-18-22-15(17(24)23-18)11-13-12-21-16-14(13)8-7-10-19-16/h7-8,10-12,24H,2-6,9H2,1H3,(H2,20,22,23)/b13-11+.
What are the key properties of 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol has a molecular weight of 325.42 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is sourced from PubChem (CID 135712534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).