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

C17H21N5O — CID 135712514

IUPAC2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCC(C)(C)CCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C17H21N5O/c1-17(2,3)6-8-19-16-21-13(15(23)22-16)9-11-10-20-14-12(11)5-4-7-18-14/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,19,21,22)/b11-9+
InChIKeyONCVRXCLPHKWEJ-PKNBQFBNSA-N
MW311.39 g/mol
LogP3.61
Rot. Bonds4

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

2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (PubChem CID 135712514) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.

Molecular Properties

Compound Name2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
PubChem CID135712514
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol
SMILESCC(C)(C)CCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1
InChIInChI=1S/C17H21N5O/c1-17(2,3)6-8-19-16-21-13(15(23)22-16)9-11-10-20-14-12(11)5-4-7-18-14/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,19,21,22)/b11-9+
InChIKeyONCVRXCLPHKWEJ-PKNBQFBNSA-N
XLogP3.61
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The IUPAC name of 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol (CID 135712514) is 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol.
What is the SMILES notation for 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The canonical SMILES for 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is CC(C)(C)CCNc1nc(O)c(/C=C2\C=Nc3ncccc32)[nH]1.
What is the InChIKey of 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
The InChIKey is ONCVRXCLPHKWEJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H21N5O/c1-17(2,3)6-8-19-16-21-13(15(23)22-16)9-11-10-20-14-12(11)5-4-7-18-14/h4-5,7,9-10,23H,6,8H2,1-3H3,(H2,19,21,22)/b11-9+.
What are the key properties of 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol?
2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol has a molecular weight of 311.39 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylamino)-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol is sourced from PubChem (CID 135712514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).