(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one

C24H28FN5O2 — CID 59113207

IUPAC(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
SMILESCCc1ccc2c(c1)nc(CN1C(=O)/C(=N\OCCF)c3cccnc31)n2CCC(C)C
InChIInChI=1S/C24H28FN5O2/c1-4-17-7-8-20-19(14-17)27-21(29(20)12-9-16(2)3)15-30-23-18(6-5-11-26-23)22(24(30)31)28-32-13-10-25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3/b28-22-
InChIKeyXHXRUGGQAIENLA-SLMZUGIISA-N
MW437.52 g/mol
LogP4.28
Rot. Bonds9

About (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one

(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (PubChem CID 59113207) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
PubChem CID59113207
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
SMILESCCc1ccc2c(c1)nc(CN1C(=O)/C(=N\OCCF)c3cccnc31)n2CCC(C)C
InChIInChI=1S/C24H28FN5O2/c1-4-17-7-8-20-19(14-17)27-21(29(20)12-9-16(2)3)15-30-23-18(6-5-11-26-23)22(24(30)31)28-32-13-10-25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3/b28-22-
InChIKeyXHXRUGGQAIENLA-SLMZUGIISA-N
XLogP4.28
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[2-[[(3Z)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]-1-(3-methylbutyl)benzimidazol-5-yl]methyl]carbamate
CID 87962639
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
CID 74058194
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
2-cyclopropyl-4-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 20814097
4-[2-[(2-oxo-3-trityloxyiminopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 74058206
3-cyclopropyl-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814053
N-ethyl-2-[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]ethanamine
CID 82333660
[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]methanethiol
CID 82333880
3-cyclopropyl-1-[[5-(hydroxymethyl)-1-(3-methylbutyl)benzimidazol-2-yl]methyl]quinazoline-2,4-dione
CID 20814055
methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 74058227
4-[2-[(3-imino-2-oxopyrrolo[2,3-b]pyridin-1-yl)methyl]benzimidazol-1-yl]butyl acetate
CID 142160012
2-[5-ethyl-2-(piperazin-1-ylmethyl)benzimidazol-1-yl]ethanol
CID 82311687

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one (CID 59113207) is (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is CCc1ccc2c(c1)nc(CN1C(=O)/C(=N\OCCF)c3cccnc31)n2CCC(C)C.
What is the InChIKey of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is XHXRUGGQAIENLA-SLMZUGIISA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-4-17-7-8-20-19(14-17)27-21(29(20)12-9-16(2)3)15-30-23-18(6-5-11-26-23)22(24(30)31)28-32-13-10-25/h5-8,11,14,16H,4,9-10,12-13,15H2,1-3H3/b28-22-.
What are the key properties of (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one?
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 437.52 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 59113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).