(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one

C26H25N5O3 — CID 45269342

IUPAC(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3cccnc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H25N5O3/c1-33-15-7-14-30-23-12-5-3-10-21(23)28-24(30)17-31-22-11-4-2-9-20(22)25(26(31)32)29-34-18-19-8-6-13-27-16-19/h2-6,8-13,16H,7,14-15,17-18H2,1H3/b29-25+
InChIKeyDFTQYSUOMRROCW-XLVZBRSZSA-N
MW455.52 g/mol
LogP3.94
Rot. Bonds9

About (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one

(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one (PubChem CID 45269342) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one.

Molecular Properties

Compound Name(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one
PubChem CID45269342
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3cccnc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H25N5O3/c1-33-15-7-14-30-23-12-5-3-10-21(23)28-24(30)17-31-22-11-4-2-9-20(22)25(26(31)32)29-34-18-19-8-6-13-27-16-19/h2-6,8-13,16H,7,14-15,17-18H2,1H3/b29-25+
InChIKeyDFTQYSUOMRROCW-XLVZBRSZSA-N
XLogP3.94
TPSA81.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Imidazo(1,2-a)pyridine-3-acetamide, 6-(hydroxymethyl)-N,N-dimethyl-2-(4-methylphenyl)-
CID 13691337
1-Methyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10452437
3-hydroxy-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3H-indol-2-one
CID 23517076
4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]-N,N-dimethylbenzamide
CID 23517085
4-[2-[[(3E)-3-(2-fluoroethoxyimino)-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517089
4-[2-[[(3E)-2-oxo-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517095
4-[2-[[(3E)-3-methoxyimino-2-oxopyrrolo[2,3-b]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
CID 23517099
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-b]pyridin-2-one
CID 23517121
(3E)-3-(2-fluoroethoxyimino)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
CID 23517124
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(2,2,2-trifluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
CID 23517134
(3E)-1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-phenylmethoxyiminoindol-2-one
CID 45268487
methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45269356

Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one?
The IUPAC name of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one (CID 45269342) is (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one.
What is the SMILES notation for (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one?
The canonical SMILES for (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one is COCCCn1c(CN2C(=O)/C(=N/OCc3cccnc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one?
The InChIKey is DFTQYSUOMRROCW-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-15-7-14-30-23-12-5-3-10-21(23)28-24(30)17-31-22-11-4-2-9-20(22)25(26(31)32)29-34-18-19-8-6-13-27-16-19/h2-6,8-13,16H,7,14-15,17-18H2,1H3/b29-25+.
What are the key properties of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one?
(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-3-ylmethoxyimino)indol-2-one is sourced from PubChem (CID 45269342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).