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

C16H19N5O — CID 135712532

IUPAC2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C16H19N5O/c1-2-3-4-7-18-16-20-13(15(22)21-16)9-11-10-19-14-12(11)6-5-8-17-14/h5-6,8-10,22H,2-4,7H2,1H3,(H2,18,20,21)/b11-9+
InChIKeyCLDFNGQXDXZFFL-PKNBQFBNSA-N
MW297.36 g/mol
LogP3.37
Rot. Bonds6

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

2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (PubChem CID 135712532) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.

Molecular Properties

Compound Name2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
PubChem CID135712532
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C16H19N5O/c1-2-3-4-7-18-16-20-13(15(22)21-16)9-11-10-19-14-12(11)6-5-8-17-14/h5-6,8-10,22H,2-4,7H2,1H3,(H2,18,20,21)/b11-9+
InChIKeyCLDFNGQXDXZFFL-PKNBQFBNSA-N
XLogP3.37
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.37
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-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The IUPAC name of 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (CID 135712532) is 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.
What is the SMILES notation for 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The canonical SMILES for 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is CCCCCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1.
What is the InChIKey of 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The InChIKey is CLDFNGQXDXZFFL-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-3-4-7-18-16-20-13(15(22)21-16)9-11-10-19-14-12(11)6-5-8-17-14/h5-6,8-10,22H,2-4,7H2,1H3,(H2,18,20,21)/b11-9+.
What are the key properties of 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol has a molecular weight of 297.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is sourced from PubChem (CID 135712532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).