1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one

C23H25ClN4O — CID 122520250

IUPAC1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C23H25ClN4O/c1-15(2)11-12-26-17(13-18-19(26)9-10-22(24)25-18)14-27-20-5-3-4-6-21(20)28(23(27)29)16-7-8-16/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3
InChIKeyZWLSTWOTITWUBF-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.24
Rot. Bonds6

About 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one

1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one (PubChem CID 122520250) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
PubChem CID122520250
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21
InChIInChI=1S/C23H25ClN4O/c1-15(2)11-12-26-17(13-18-19(26)9-10-22(24)25-18)14-27-20-5-3-4-6-21(20)28(23(27)29)16-7-8-16/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3
InChIKeyZWLSTWOTITWUBF-UHFFFAOYSA-N
XLogP5.24
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 159751118
1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one
CID 57378650
1-cyclopropyl-3-[[1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 57406132
1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one;3-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-1-cyclopropyl-5-methylbenzimidazol-2-one;1-[[5-chloro-1-(3-methylsulfonylpropyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-(oxetan-3-yl)benzimidazol-2-one
CID 160518166
3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 88544945
3-cyclopropyl-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814053
3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814055
1-cyclopropyl-5-fluoro-3-[[1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]benzimidazol-2-one
CID 57378765
1-cyclopropyl-3-[[1-(4-fluorobutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 122520262
1-methyl-3-(3-methylbutyl)benzimidazol-2-one
CID 115685391
1-(3-methylbutyl)-2-[(2-oxo-3-propan-2-ylbenzimidazol-1-yl)methyl]benzimidazole-5-carboxamide
CID 20814021
1-[(4-chlorophenyl)methyl]-2-[(3-cyclopropyl-2-oxobenzimidazol-1-yl)methyl]quinazolin-4-one
CID 118058836

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The IUPAC name of 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one (CID 122520250) is 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccccc32)cc2nc(Cl)ccc21.
What is the InChIKey of 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
The InChIKey is ZWLSTWOTITWUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-15(2)11-12-26-17(13-18-19(26)9-10-22(24)25-18)14-27-20-5-3-4-6-21(20)28(23(27)29)16-7-8-16/h3-6,9-10,13,15-16H,7-8,11-12,14H2,1-2H3.
What are the key properties of 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one?
1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one has a molecular weight of 408.93 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(3-methylbutyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-cyclopropylbenzimidazol-2-one is sourced from PubChem (CID 122520250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).