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

C26H25N5O3 — CID 45273657

IUPAC(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccccn3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H25N5O3/c1-33-16-8-15-30-23-13-5-3-11-21(23)28-24(30)17-31-22-12-4-2-10-20(22)25(26(31)32)29-34-18-19-9-6-7-14-27-19/h2-7,9-14H,8,15-18H2,1H3/b29-25+
InChIKeyIEQNMAUORNYGLH-XLVZBRSZSA-N
MW455.52 g/mol
LogP3.94
Rot. Bonds9

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

(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one (PubChem CID 45273657) 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-2-ylmethoxyimino)indol-2-one.

Molecular Properties

Compound Name(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one
PubChem CID45273657
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccccn3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C26H25N5O3/c1-33-16-8-15-30-23-13-5-3-11-21(23)28-24(30)17-31-22-12-4-2-10-20(22)25(26(31)32)29-34-18-19-9-6-7-14-27-19/h2-7,9-14H,8,15-18H2,1H3/b29-25+
InChIKeyIEQNMAUORNYGLH-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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one?
The IUPAC name of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one (CID 45273657) is (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one.
What is the SMILES notation for (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one?
The canonical SMILES for (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one is COCCCn1c(CN2C(=O)/C(=N/OCc3ccccn3)c3ccccc32)nc2ccccc21.
What is the InChIKey of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one?
The InChIKey is IEQNMAUORNYGLH-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-33-16-8-15-30-23-13-5-3-11-21(23)28-24(30)17-31-22-12-4-2-10-20(22)25(26(31)32)29-34-18-19-9-6-7-14-27-19/h2-7,9-14H,8,15-18H2,1H3/b29-25+.
What are the key properties of (3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-ylmethoxyimino)indol-2-one?
(3E)-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-(pyridin-2-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-2-ylmethoxyimino)indol-2-one is sourced from PubChem (CID 45273657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).