4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

C22H20ClN5O — CID 122520261

IUPAC4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C22H20ClN5O/c23-21-10-9-18-17(25-21)13-16(26(18)12-4-3-11-24)14-27-19-5-1-2-6-20(19)28(22(27)29)15-7-8-15/h1-2,5-6,9-10,13,15H,3-4,7-8,12,14H2
InChIKeyBZLJUAPIFJCNON-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.49
Rot. Bonds6

About 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile

4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (PubChem CID 122520261) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
PubChem CID122520261
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile
SMILESN#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C22H20ClN5O/c23-21-10-9-18-17(25-21)13-16(26(18)12-4-3-11-24)14-27-19-5-1-2-6-20(19)28(22(27)29)15-7-8-15/h1-2,5-6,9-10,13,15H,3-4,7-8,12,14H2
InChIKeyBZLJUAPIFJCNON-UHFFFAOYSA-N
XLogP4.49
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile (CID 122520261) is 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.
What is the InChIKey of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
The InChIKey is BZLJUAPIFJCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-21-10-9-18-17(25-21)13-16(26(18)12-4-3-11-24)14-27-19-5-1-2-6-20(19)28(22(27)29)15-7-8-15/h1-2,5-6,9-10,13,15H,3-4,7-8,12,14H2.
What are the key properties of 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile?
4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile has a molecular weight of 405.89 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]pyrrolo[3,2-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 122520261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).