2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

C18H17ClN4O — CID 59300807

IUPAC2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4ccnc(Cl)c4)nc3cc21
InChIInChI=1S/C18H17ClN4O/c1-4-23-14-9-13-12(8-11(14)18(2,3)17(23)24)21-16(22-13)10-5-6-20-15(19)7-10/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyCNYDZQZCOOUZQU-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.92
Rot. Bonds2

About 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one

2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (PubChem CID 59300807) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.

Molecular Properties

Compound Name2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
PubChem CID59300807
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one
SMILESCCN1C(=O)C(C)(C)c2cc3[nH]c(-c4ccnc(Cl)c4)nc3cc21
InChIInChI=1S/C18H17ClN4O/c1-4-23-14-9-13-12(8-11(14)18(2,3)17(23)24)21-16(22-13)10-5-6-20-15(19)7-10/h5-9H,4H2,1-3H3,(H,21,22)
InChIKeyCNYDZQZCOOUZQU-UHFFFAOYSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The IUPAC name of 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one (CID 59300807) is 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one.
What is the SMILES notation for 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The canonical SMILES for 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is CCN1C(=O)C(C)(C)c2cc3[nH]c(-c4ccnc(Cl)c4)nc3cc21.
What is the InChIKey of 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
The InChIKey is CNYDZQZCOOUZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-4-23-14-9-13-12(8-11(14)18(2,3)17(23)24)21-16(22-13)10-5-6-20-15(19)7-10/h5-9H,4H2,1-3H3,(H,21,22).
What are the key properties of 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one?
2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one has a molecular weight of 340.81 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-pyridinyl)-5-ethyl-7,7-dimethyl-1H-pyrrolo[2,3-f]benzimidazol-6-one is sourced from PubChem (CID 59300807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).